N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide

C25H34N2O3S — CID 165365067

IUPACN-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2cc(OC)c(SC)cc2OC)CC1
InChIInChI=1S/C25H34N2O3S/c1-5-25(28)27(20-9-7-6-8-10-20)21-12-15-26(16-13-21)14-11-19-17-23(30-3)24(31-4)18-22(19)29-2/h6-10,17-18,21H,5,11-16H2,1-4H3
InChIKeyNYGUILYQUWYLKO-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.88
Rot. Bonds9

About N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide

N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 165365067) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
PubChem CID165365067
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2cc(OC)c(SC)cc2OC)CC1
InChIInChI=1S/C25H34N2O3S/c1-5-25(28)27(20-9-7-6-8-10-20)21-12-15-26(16-13-21)14-11-19-17-23(30-3)24(31-4)18-22(19)29-2/h6-10,17-18,21H,5,11-16H2,1-4H3
InChIKeyNYGUILYQUWYLKO-UHFFFAOYSA-N
XLogP4.88
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide (CID 165365067) is N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2cc(OC)c(SC)cc2OC)CC1.
What is the InChIKey of N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
The InChIKey is NYGUILYQUWYLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-25(28)27(20-9-7-6-8-10-20)21-12-15-26(16-13-21)14-11-19-17-23(30-3)24(31-4)18-22(19)29-2/h6-10,17-18,21H,5,11-16H2,1-4H3.
What are the key properties of N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide?
N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 442.63 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 165365067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).