N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide

C25H36N2O3S — CID 45216421

IUPACN-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCOc1cccc(CC(C2CCN(C(=O)C3=CCCC3)CC2)N(C)C(=O)CCSC)c1
InChIInChI=1S/C25H36N2O3S/c1-26(24(28)13-16-31-3)23(18-19-7-6-10-22(17-19)30-2)20-11-14-27(15-12-20)25(29)21-8-4-5-9-21/h6-8,10,17,20,23H,4-5,9,11-16,18H2,1-3H3
InChIKeyDLWMXSMMOATUAR-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.17
Rot. Bonds9

About N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide

N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (PubChem CID 45216421) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
PubChem CID45216421
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC NameN-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
SMILESCOc1cccc(CC(C2CCN(C(=O)C3=CCCC3)CC2)N(C)C(=O)CCSC)c1
InChIInChI=1S/C25H36N2O3S/c1-26(24(28)13-16-31-3)23(18-19-7-6-10-22(17-19)30-2)20-11-14-27(15-12-20)25(29)21-8-4-5-9-21/h6-8,10,17,20,23H,4-5,9,11-16,18H2,1-3H3
InChIKeyDLWMXSMMOATUAR-UHFFFAOYSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 26348293
N-[(1S)-1-[1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42343254
N-[2-(3-methoxyphenyl)-1-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 74786870
N-[(1R)-2-(3-methoxyphenyl)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 42273691
N-[(1R)-1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 42448955
N-[(1S)-2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
CID 25365472
N-[1-[1-(5-chloro-2-fluorobenzoyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 45174135
1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 42277013
N-[1-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 45225107
N-[(1R)-1-[1-(2,6-dimethoxypyridine-3-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 42500665
1-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45196977
N-[1-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
CID 45250740

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide (CID 45216421) is N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is COc1cccc(CC(C2CCN(C(=O)C3=CCCC3)CC2)N(C)C(=O)CCSC)c1.
What is the InChIKey of N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
The InChIKey is DLWMXSMMOATUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-26(24(28)13-16-31-3)23(18-19-7-6-10-22(17-19)30-2)20-11-14-27(15-12-20)25(29)21-8-4-5-9-21/h6-8,10,17,20,23H,4-5,9,11-16,18H2,1-3H3.
What are the key properties of N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide?
N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide has a molecular weight of 444.64 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 45216421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).