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Chemical ID: 3988102

Chemical ID:

3988102

Name [?]:

N-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-yl-thiazole-4-carboxamide

SMILES [?]:

c1cc(ccc1CNC(=O)c2csc(n2)C3CCCN3)Cl

InChi [?]:

InChI=1/C15H16ClN3OS/c16-11-5-3-10(4-6-11)8-18-14(20)13-9-21-15(19-13)12-2-1-7-17-12/h3-6,9,12,17H,1-2,7-8H2,(H,18,20)

InChi Info:

AuxInfo=1/1/N:18,17,1,5,2,4,19,7,12,6,3,16,11,9,14,21,20,8,15,10,13/E:(3,4)(5,6)/rA:21cCCCCCCCNCOCCSCNCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;d11;s12;s13;s11d14;s14;s16;s17;s18;s16s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆ClN₃OS
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3535
Area:	532.394
Solvation:	-1.95629
Coulombic:	-39.1183

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.826
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.41
LogP (Chemaxon):	2.3

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