Chemical ID: 6007543

Cc1cnc(s1)NC(=O)CN(CCC(C)C)C(=O)c2cccc(c2)Br
Chemical ID:
6007543
Name [?]:
3-bromo-N-isopentyl-N-[(5-methylthiazol-2-yl)carbamoylmethyl]benzamide
SMILES [?]:
Cc1cnc(s1)NC(=O)CN(CCC(C)C)C(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C18H22BrN3O2S/c1-12(2)7-8-22(17(24)14-5-4-6-15(19)9-14)11-16(23)21-18-20-10-13(3)25-18/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:15,16,1,21,20,22,13,12,24,3,10,14,2,19,23,8,17,5,25,4,7,11,9,18,6/E:(1,2)/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22BrN3O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9057
Area:601.047
Solvation:-4.12046
Coulombic:-43.0453
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

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