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Chemical ID: 3987974
Chemical ID:
3987974
Name [?]:
2-(1-aminopropyl)-N-[(3,4,5-trimethoxyphenyl)methyl]thiazole-4-carboxamide
SMILES [?]:
CCC(c1nc(cs1)C(=O)NCc2cc(c(c(c2)OC)OC)OC)N
InChi [?]:
InChI=1/C17H23N3O4S/c1-5-11(18)17-20-12(9-25-17)16(21)19-8-10-6-13(22-2)15(24-4)14(7-10)23-3/h6-7,9,11H,5,8,18H2,1-4H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,20,24,22,2,18,14,12,7,13,3,6,17,15,16,9,4,25,11,5,10,19,23,21,8/E:(2,3)(6,7)(13,14)(22,23)/rA:25cCCCCNCCSCONCCCCCCCOCOCOCN/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67869 |
Area: | 602.292 |
Solvation: | -6.37862 |
Coulombic: | -62.522 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 365.448 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 1.02 |
LogP (Chemaxon): | 1.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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