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Chemical ID: 5916844
Chemical ID:
5916844
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-propanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccc(s2)C)C(=O)C(C)C
InChi [?]:
InChI=1/C26H38N2O4S/c1-7-8-14-28(26(30)19(2)3)18-25(29)27(17-22-11-9-20(4)33-22)15-13-21-10-12-23(31-5)24(16-21)32-6/h9-12,16,19H,7-8,13-15,17-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,32,33,28,21,19,2,3,25,13,24,14,11,4,10,17,22,6,31,26,12,23,15,16,7,29,9,5,8,30,20,18,27/E:(2,3)/rA:33nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCC/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;s26;s5;d29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H38N2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8674 |
Area: | 761.042 |
Solvation: | -7.15863 |
Coulombic: | -47.931 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 474.657 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.11 |
LogP (Chemaxon): | 3.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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