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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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