ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6030569

CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)Nc2ccc(cc2)F)C(=O)C3CCCCC3

Chemical ID:

6030569

Name [?]:

N-[[4-[(4-fluorophenyl)carbamoylmethyl]thiazol-2-yl]carbamoylmethyl]-N-isopropyl-cyclohexanecarboxamide

SMILES [?]:

CC(C)N(CC(=O)Nc1nc(cs1)CC(=O)Nc2ccc(cc2)F)C(=O)C3CCCCC3

InChi [?]:

InChI=1/C23H29FN4O3S/c1-15(2)28(22(31)16-6-4-3-5-7-16)13-21(30)27-23-26-19(14-32-23)12-20(29)25-18-10-8-17(24)9-11-18/h8-11,14-16H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,27,30)

InChi Info:

AuxInfo=1/1/N:1,3,30,29,31,28,32,20,22,19,23,14,5,12,2,27,21,18,11,15,6,25,9,24,17,10,8,4,16,7,26,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCNCCONCNCCSCCONCCCCCCFCOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s4;d25;s25;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉FN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4514
Area:	678.689
Solvation:	-6.51577
Coulombic:	-63.3437

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.566
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.23
LogP (Chemaxon):	4.14

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