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Chemical ID: 6025524
Chemical ID:
6025524
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]propanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2c(ccs2)C)C(=O)CC
InChi [?]:
InChI=1/C25H36N2O4S/c1-6-8-13-26(24(28)7-2)18-25(29)27(17-23-19(3)12-15-32-23)14-11-20-9-10-21(30-4)22(16-20)31-5/h9-10,12,15-16H,6-8,11,13-14,17-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,32,28,21,19,2,31,3,13,14,11,25,4,10,26,17,22,6,24,12,15,16,23,29,7,5,9,30,8,20,18,27/rA:32nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCC/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;s24;s5;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N2O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.234 |
Area: | 729.436 |
Solvation: | -7.00189 |
Coulombic: | -47.723 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 460.63 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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