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Chemical ID: 3988370

c1ccc(cc1)C(c2ccc(cc2)Cl)NC(=O)c3csc(n3)C4CCNCC4

Chemical ID:

3988370

Name [?]:

N-[(4-chlorophenyl)-phenyl-methyl]-2-(4-piperidyl)thiazole-4-carboxamide

SMILES [?]:

c1ccc(cc1)C(c2ccc(cc2)Cl)NC(=O)c3csc(n3)C4CCNCC4

InChi [?]:

InChI=1/C22H22ClN3OS/c23-18-8-6-16(7-9-18)20(15-4-2-1-3-5-15)26-21(27)19-14-28-22(25-19)17-10-12-24-13-11-17/h1-9,14,17,20,24H,10-13H2,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,9,13,10,12,24,28,25,27,19,4,8,23,11,18,7,16,21,14,26,22,15,17,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:28cCCCCCCCCCCCCCClNCOCCSCNCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s7;s15;d16;s16;d18;s19;s20;s18d21;s21;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃OS
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5623
Area:	640.21
Solvation:	-2.44296
Coulombic:	-40.7171

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	411.948
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.91
LogP (Chemaxon):	3.75

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

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

Chemical Mix	Source	External ID	Descriptor	Value