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Chemical ID: 3987975

Chemical ID:

3987975

Name [?]:

2-(1-aminoethyl)-N-[(3,5-dimethoxyphenyl)methyl]thiazole-4-carboxamide

SMILES [?]:

CC(c1nc(cs1)C(=O)NCc2cc(cc(c2)OC)OC)N

InChi [?]:

InChI=1/C15H19N3O3S/c1-9(16)15-18-13(8-22-15)14(19)17-7-10-4-11(20-2)6-12(5-10)21-3/h4-6,8-9H,7,16H2,1-3H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,19,21,17,13,15,11,6,2,12,16,14,5,8,3,22,10,4,9,18,20,7/E:(2,3)(4,5)(11,12)(20,21)/rA:22cCCCNCCSCONCCCCCCCOCOCN/rB:s1;s2;d3;s4;d5;s3s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s14;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₃O₃S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	8.95621
Area:	540.868
Solvation:	-4.5655
Coulombic:	-54.6515

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	321.396
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	1.14
LogP (Chemaxon):	0.88

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value