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Chemical ID: 6030513

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCCN(C)C)C(C)C

Chemical ID:

6030513

Name [?]:

N-[[4-(2-dimethylaminoethylcarbamoylmethyl)thiazol-2-yl]carbamoylmethyl]-N-isopropyl-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(CC(=O)Nc2nc(cs2)CC(=O)NCCN(C)C)C(C)C

InChi [?]:

InChI=1/C22H31N5O3S/c1-15(2)27(21(30)17-8-6-16(3)7-9-17)13-20(29)25-22-24-18(14-31-22)12-19(28)23-10-11-26(4)5/h6-9,14-15H,10-13H2,1-5H3,(H,23,28)(H,24,25,29)

InChi Info:

AuxInfo=1/1/N:30,31,1,27,28,3,7,4,6,24,25,20,11,18,29,2,5,17,21,12,8,15,23,16,14,26,10,22,13,9,19/E:(1,2)(4,5)(6,7)(8,9)/rA:31nCCCCCCCCONCCONCNCCSCCONCCNCCCCC/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;s26;s10;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₁N₅O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6783
Area:	701.896
Solvation:	-5.86905
Coulombic:	-66.9587

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	13
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	445.579
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.59
LogP (Chemaxon):	1.86

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value