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Chemical ID: 3988401

Chemical ID:

3988401

Name [?]:

N-[(3-fluorophenyl)methyl]-2-(3-piperidyl)thiazole-4-carboxamide

SMILES [?]:

c1cc(cc(c1)F)CNC(=O)c2csc(n2)C3CCCNC3

InChi [?]:

InChI=1/C16H18FN3OS/c17-13-5-1-3-11(7-13)8-19-15(21)14-10-22-16(20-14)12-4-2-6-18-9-12/h1,3,5,7,10,12,18H,2,4,6,8-9H2,(H,19,21)

InChi Info:

AuxInfo=1/1/N:1,19,2,18,6,20,4,8,22,13,3,17,5,12,10,15,7,21,9,16,11,14/rA:22cCCCCCCFCNCOCCSCNCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;d12;s13;s14;s12d15;s15;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈FN₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2734
Area:	522.477
Solvation:	-2.7885
Coulombic:	-41.8939

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.398
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.87
LogP (Chemaxon):	2.05

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value