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Chemical ID: 3988171

Chemical ID:

3988171

Name [?]:

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

SMILES [?]:

COc1ccc(cc1OC)CNC(=O)c2csc(n2)C3CCCNC3

InChi [?]:

InChI=1/C18H23N3O3S/c1-23-15-6-5-12(8-16(15)24-2)9-20-17(22)14-11-25-18(21-14)13-4-3-7-19-10-13/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,10,22,21,5,4,23,7,11,25,16,6,20,15,3,8,13,18,24,12,19,14,2,9,17/rA:25cCOCCCCCCOCCNCOCCSCNCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;d15;s16;s17;s15d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃O₃S
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	9.34307
Area:	590.441
Solvation:	-5.41795
Coulombic:	-51.2622

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	361.46
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.27
LogP (Chemaxon):	1.41

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