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Chemical ID: 6025059
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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