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Chemical ID: 3988074
Chemical ID:
3988074
Name [?]:
2-(1-aminoethyl)-N-(3-pyridylmethyl)thiazole-4-carboxamide
SMILES [?]:
CC(c1nc(cs1)C(=O)NCc2cccnc2)N
InChi [?]:
InChI=1/C12H14N4OS/c1-8(13)12-16-10(7-18-12)11(17)15-6-9-3-2-4-14-5-9/h2-5,7-8H,6,13H2,1H3,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,14,13,15,17,11,6,2,12,5,8,3,18,16,10,4,9,7/rA:18cCCCNCCSCONCCCCCNCN/rB:s1;s2;d3;s4;d5;s3s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N4OS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1013 |
Area: | 465.041 |
Solvation: | -2.52472 |
Coulombic: | -45.2095 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 262.332 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.06 |
LogP (Chemaxon): | 0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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