Chemical ID: 6025059

Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]
Chemical ID:
6025059
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-4-nitro-benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C26H29N3O4S/c1-19(2)15-28(26(31)22-9-11-23(12-10-22)29(32)33)18-25(30)27(16-21-7-5-4-6-8-21)17-24-20(3)13-14-34-24/h4-14,19H,15-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:22,23,1,13,12,14,11,15,27,31,28,30,3,4,20,9,7,18,21,2,10,26,29,6,16,24,8,19,32,17,25,33,34,5/E:(1,2)(5,6)(7,8)(9,10)(11,12)(32,33)/CRV:29.5/rA:34nCCCCSCCNCCCCCCCCOCNCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s21;s19;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29N3O4S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:8.27742
Area:702.297
Solvation:-9.27999
Coulombic:-48.0803
Bond Count [?]
All:36
Single:25
Double:11
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:479.592
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.36
LogP (Chemaxon):4.96

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Descriptor Annotations

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