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Chemical ID: 5913791
Chemical ID:
5913791
Name [?]:
N-allyl-N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-methyl-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)N(CC=C)CC(=O)N(Cc2ccccc2)Cc3c(ccs3)C
InChi [?]:
InChI=1/C26H28N2O2S/c1-4-14-27(26(30)23-12-8-9-20(2)16-23)19-25(29)28(17-22-10-6-5-7-11-22)18-24-21(3)13-15-31-24/h4-13,15-16H,1,14,17-19H2,2-3H3
InChi Info:
AuxInfo=1/0/N:13,1,31,12,22,21,23,4,3,20,24,5,28,11,29,7,18,25,14,2,27,19,6,26,15,8,10,17,16,9,30/E:(6,7)(10,11)/rA:31nCCCCCCCCONCCCCCONCCCCCCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s10;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s17;s25;d26;s27;d28;s26s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2061 |
Area: | 625.263 |
Solvation: | -3.42544 |
Coulombic: | -38.9821 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 432.579 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.56 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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