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Chemical ID: 5916710
Chemical ID:
5916710
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]cyclopropanecarboxamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CC3
InChi [?]:
InChI=1/C25H34N2O4S/c1-4-5-13-27(25(29)20-9-10-20)18-24(28)26(17-21-7-6-15-32-21)14-12-19-8-11-22(30-2)23(16-19)31-3/h6-8,11,15-16,20H,4-5,9-10,12-14,17-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,19,2,3,25,24,13,31,32,14,11,4,10,26,17,22,6,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(9,10)/rA:32nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H34N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4486 |
Area: | 735.001 |
Solvation: | -6.92641 |
Coulombic: | -48.2576 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 458.615 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.92 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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