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Chemical ID: 5938452

CN(c1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])C4CCCCC4

Chemical ID:

5938452

Name [?]:

2-chloro-N-[4-[2-(cyclohexyl-methyl-amino)thiazol-4-yl]phenyl]-4-nitro-benzamide

SMILES [?]:

CN(c1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-])C4CCCCC4

InChi [?]:

InChI=1/C23H23ClN4O3S/c1-27(17-5-3-2-4-6-17)23-26-21(14-32-23)15-7-9-16(10-8-15)25-22(29)19-12-11-18(28(30)31)13-20(19)24/h7-14,17H,2-6H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,28,32,9,13,10,12,19,18,21,6,8,11,27,20,17,22,5,15,3,23,14,4,2,24,16,25,26,7/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:28.5/rA:32nCNCNCCSCCCCCCNCOCCCCCCClN+OO-CCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;d24;s24;s2;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃ClN₄O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.45757
Area:	703.328
Solvation:	-9.12563
Coulombic:	-45.2155

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.973
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.26
LogP (Chemaxon):	6.77

Name Annotations

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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