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Chemical ID: 6025061
Chemical ID:
6025061
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C
InChi [?]:
InChI=1/C27H32N2O2S/c1-20(2)16-29(27(31)24-12-10-21(3)11-13-24)19-26(30)28(17-23-8-6-5-7-9-23)18-25-22(4)14-15-32-25/h5-15,20H,16-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:13,14,1,32,23,22,24,21,25,3,7,4,6,29,30,11,19,26,15,12,2,28,20,5,27,16,8,18,10,17,9,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:32nCCCCCCCCONCCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s10;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s18;s26;d27;s28;d29;s27s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4544 |
Area: | 636.684 |
Solvation: | -3.46268 |
Coulombic: | -37.9442 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.621 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.02 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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