ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6033536

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCC4(CC3)OCCO4)C5CC5

Chemical ID:

6033536

Name [?]:

N-cyclopropyl-N-[[4-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonylmethyl)thiazol-2-yl]carbamoylmethyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)N3CCC4(CC3)OCCO4)C5CC5

InChi [?]:

InChI=1/C25H30N4O5S/c1-17-2-4-18(5-3-17)23(32)29(20-6-7-20)15-21(30)27-24-26-19(16-35-24)14-22(31)28-10-8-25(9-11-28)33-12-13-34-25/h2-5,16,20H,6-15H2,1H3,(H,26,27,30)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,34,35,25,27,24,28,30,31,20,11,18,2,5,17,33,12,21,8,15,26,16,14,23,10,13,22,9,29,32,19/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(33,34)/rA:35nCCCCCCCCONCCONCNCCSCCONCCCCCOCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;s26s31;s10;s33;s33s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.907
Area:	728.257
Solvation:	-7.29946
Coulombic:	-73.4127

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	498.596
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.63
LogP (Chemaxon):	2.77

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value