Chemical ID: 6025341

CCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)c3cccc(c3)Br
Chemical ID:
6025341
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-bromo-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C25H27BrN2O2S/c1-3-13-27(25(30)21-10-7-11-22(26)15-21)18-24(29)28(16-20-8-5-4-6-9-20)17-23-19(2)12-14-31-23/h4-12,14-15H,3,13,16-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,13,12,14,27,11,15,26,28,19,3,20,30,9,16,5,18,10,25,29,17,6,23,31,4,8,7,24,21/E:(5,6)(8,9)/rA:31nCCCNCCONCCCCCCCCCCCCSCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s18;s4;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27BrN2O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.9049
Area:647.068
Solvation:-3.27181
Coulombic:-37.7374
Bond Count [?]
All:33
Single:23
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:499.464
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.09
LogP (Chemaxon):5.4

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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