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Chemical ID: 6025122
Chemical ID:
6025122
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C)C(C)C
InChi [?]:
InChI=1/C26H30N2O2S/c1-19(2)28(26(30)23-12-10-20(3)11-13-23)18-25(29)27(16-22-8-6-5-7-9-22)17-24-21(4)14-15-31-24/h5-15,19H,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:30,31,1,28,19,18,20,17,21,3,7,4,6,25,26,15,22,11,29,2,24,16,5,23,12,8,14,10,13,9,27/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCCCCONCCONCCCCCCCCCCCCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;s24;s10;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5894 |
Area: | 595.747 |
Solvation: | -3.30427 |
Coulombic: | -37.5056 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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