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Chemical ID: 5916591
Chemical ID:
5916591
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-cyclohexyl-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)N(CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C)C4CCCCC4
InChi [?]:
InChI=1/C29H34N2O2S/c1-22-11-9-10-16-26(22)29(33)31(25-14-7-4-8-15-25)21-28(32)30(19-24-12-5-3-6-13-24)20-27-23(2)17-18-34-27/h3,5-6,9-13,16-18,25H,4,7-8,14-15,19-21H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,19,32,18,20,31,33,4,5,3,17,21,30,34,6,25,26,15,22,11,2,24,16,29,7,23,12,8,14,10,13,9,27/E:(5,6)(7,8)(12,13)(14,15)/rA:34nCCCCCCCCONCCONCCCCCCCCCCCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;s24;s10;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9353 |
Area: | 648.316 |
Solvation: | -3.27262 |
Coulombic: | -38.3373 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.659 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.77 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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