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Chemical ID: 6001096
Chemical ID:
6001096
Name [?]:
N-butyl-4-phenyl-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1nccs1)C(=O)c2ccc(cc2)c3ccccc3
InChi [?]:
InChI=1/C22H23N3O2S/c1-2-3-14-25(16-20(26)24-22-23-13-15-28-22)21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-13,15H,2-3,14,16H2,1H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,26,25,27,24,28,19,21,18,22,12,4,13,6,23,20,17,7,15,10,11,9,5,8,16,14/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCCNCCONCNCCSCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s5;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.375 |
Area: | 632.415 |
Solvation: | -4.43538 |
Coulombic: | -44.8591 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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