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Chemical ID: 6007546
Chemical ID:
6007546
Name [?]:
4-bromo-N-isopentyl-N-[(5-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cnc(s1)NC(=O)CN(CCC(C)C)C(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C18H22BrN3O2S/c1-12(2)8-9-22(17(24)14-4-6-15(19)7-5-14)11-16(23)21-18-20-10-13(3)25-18/h4-7,10,12H,8-9,11H2,1-3H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:15,16,1,20,24,21,23,13,12,3,10,14,2,19,22,8,17,5,25,4,7,11,9,18,6/E:(1,2)(4,5)(6,7)/rA:25nCCCNCSNCOCNCCCCCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s14;s11;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22BrN3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.896 |
Area: | 600.804 |
Solvation: | -4.12414 |
Coulombic: | -43.0777 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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