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Chemical ID: 3988095
Chemical ID:
3988095
Name [?]:
2-(1-amino-2-phenyl-ethyl)-N-[(4-chlorophenyl)methyl]thiazole-4-carboxamide
SMILES [?]:
c1ccc(cc1)CC(c2nc(cs2)C(=O)NCc3ccc(cc3)Cl)N
InChi [?]:
InChI=1/C19H18ClN3OS/c20-15-8-6-14(7-9-15)11-22-18(24)17-12-25-19(23-17)16(21)10-13-4-2-1-3-5-13/h1-9,12,16H,10-11,21H2,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,19,23,20,22,7,17,12,4,18,21,8,11,14,9,24,25,16,10,15,13/E:(2,3)(4,5)(6,7)(8,9)/rA:25cCCCCCCCCCNCCSCONCCCCCCCClN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s11;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s21;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18ClN3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0445 |
Area: | 610.638 |
Solvation: | -2.22144 |
Coulombic: | -44.3085 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.885 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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