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Chemical ID: 6003094
Chemical ID:
6003094
Name [?]:
4-chloro-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-N-pentyl-benzamide
SMILES [?]:
CCCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C18H22ClN3O2S/c1-3-4-5-10-22(17(24)14-6-8-15(19)9-7-14)11-16(23)21-18-20-13(2)12-25-18/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,16,2,3,4,20,24,21,23,5,7,14,13,19,22,8,17,11,25,12,10,6,9,18,15/E:(6,7)(8,9)/rA:25nCCCCCNCCONCNCCSCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s13;s6;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22ClN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6169 |
Area: | 610.612 |
Solvation: | -3.64838 |
Coulombic: | -44.2566 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 379.905 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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