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Chemical ID: 6001393
Chemical ID:
6001393
Name [?]:
3-bromo-N-[(5-methylthiazol-2-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1ncc(s1)C)C(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C16H18BrN3O2S/c1-3-7-20(15(22)12-5-4-6-13(17)8-12)10-14(21)19-16-18-9-11(2)23-16/h4-6,8-9H,3,7,10H2,1-2H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,14,2,19,18,20,3,22,11,5,12,17,21,6,15,9,23,10,8,4,7,16,13/rA:23nCCCNCCONCNCCSCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s4;d15;s15;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrN3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.969 |
Area: | 557.538 |
Solvation: | -3.96945 |
Coulombic: | -42.8733 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.303 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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