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Chemical ID: 6025129
Chemical ID:
6025129
Name [?]:
N-[[benzyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-hexanamide
SMILES [?]:
CCCCCC(=O)N(CC(=O)N(Cc1ccccc1)Cc2c(ccs2)C)C(C)C
InChi [?]:
InChI=1/C24H34N2O2S/c1-5-6-8-13-23(27)26(19(2)3)18-24(28)25(16-21-11-9-7-10-12-21)17-22-20(4)14-15-29-22/h7,9-12,14-15,19H,5-6,8,13,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,29,26,2,3,17,4,16,18,15,19,5,23,24,13,20,9,27,22,14,21,6,10,12,8,7,11,25/E:(2,3)(9,10)(11,12)/rA:29nCCCCCCONCCONCCCCCCCCCCCCSCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;s21s24;s22;s8;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H34N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.675 |
Area: | 654.638 |
Solvation: | -3.69098 |
Coulombic: | -35.211 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.605 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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