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Chemical ID: 6008734
Chemical ID:
6008734
Name [?]:
3-bromo-N-(cyclopropylmethyl)-N-(thiazol-2-ylcarbamoylmethyl)benzamide
SMILES [?]:
c1cc(cc(c1)Br)C(=O)N(CC2CC2)CC(=O)Nc3nccs3
InChi [?]:
InChI=1/C16H16BrN3O2S/c17-13-3-1-2-12(8-13)15(22)20(9-11-4-5-11)10-14(21)19-16-18-6-7-23-16/h1-3,6-8,11H,4-5,9-10H2,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,21,22,4,11,15,12,3,5,16,8,19,7,20,18,10,17,9,23/E:(4,5)/rA:23nCCCCCCBrCONCCCCCCONCNCCS/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s12s13;s10;s15;d16;s16;s18;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16BrN3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61672 |
Area: | 549.204 |
Solvation: | -4.11337 |
Coulombic: | -42.6732 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.42 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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