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Chemical ID: 3988102
Chemical ID:
3988102
Name [?]:
N-[(4-chlorophenyl)methyl]-2-pyrrolidin-2-yl-thiazole-4-carboxamide
SMILES [?]:
c1cc(ccc1CNC(=O)c2csc(n2)C3CCCN3)Cl
InChi [?]:
InChI=1/C15H16ClN3OS/c16-11-5-3-10(4-6-11)8-18-14(20)13-9-21-15(19-13)12-2-1-7-17-12/h3-6,9,12,17H,1-2,7-8H2,(H,18,20)
InChi Info:
AuxInfo=1/1/N:18,17,1,5,2,4,19,7,12,6,3,16,11,9,14,21,20,8,15,10,13/E:(3,4)(5,6)/rA:21cCCCCCCCNCOCCSCNCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;d11;s12;s13;s11d14;s14;s16;s17;s18;s16s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16ClN3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3535 |
Area: | 532.394 |
Solvation: | -1.95629 |
Coulombic: | -39.1183 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.826 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.41 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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