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Chemical ID: 6000954
Chemical ID:
6000954
Name [?]:
N-[(4-methylthiazol-2-yl)carbamoylmethyl]-4-phenyl-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2)c3ccccc3
InChi [?]:
InChI=1/C22H23N3O2S/c1-3-13-25(14-20(26)24-22-23-16(2)15-28-22)21(27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15H,3,13-14H2,1-2H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,14,2,26,25,27,24,28,19,21,18,22,3,5,12,11,23,20,17,6,15,9,10,8,4,7,16,13/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCCNCCONCNCCSCCOCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s4;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: | 11.7137 |
Area: | 626.688 |
Solvation: | -3.95346 |
Coulombic: | -45.1271 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 393.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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