1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone

C24H33N3O2S — CID 42277013

IUPAC1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCOc1cccc(C[C@@H](C2CCN(C(=O)CSC)CC2)N(C)Cc2ccccn2)c1
InChIInChI=1S/C24H33N3O2S/c1-26(17-21-8-4-5-12-25-21)23(16-19-7-6-9-22(15-19)29-2)20-10-13-27(14-11-20)24(28)18-30-3/h4-9,12,15,20,23H,10-11,13-14,16-18H2,1-3H3/t23-/m0/s1
InChIKeyRQJYQPMQIIJFDZ-QHCPKHFHSA-N
MW427.61 g/mol
LogP3.73
Rot. Bonds9

About 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 42277013) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID42277013
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCOc1cccc(C[C@@H](C2CCN(C(=O)CSC)CC2)N(C)Cc2ccccn2)c1
InChIInChI=1S/C24H33N3O2S/c1-26(17-21-8-4-5-12-25-21)23(16-19-7-6-9-22(15-19)29-2)20-10-13-27(14-11-20)24(28)18-30-3/h4-9,12,15,20,23H,10-11,13-14,16-18H2,1-3H3/t23-/m0/s1
InChIKeyRQJYQPMQIIJFDZ-QHCPKHFHSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45196977
[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-[(3R)-1-methylpiperidin-3-yl]methanone
CID 42484384
N-cyclopropyl-N-[1-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 45249087
N-[(1R)-2-(3-methoxyphenyl)-1-[1-(2-pyrazol-1-ylacetyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
CID 26403696
N-[2-(3-methoxyphenyl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]ethyl]-N-methylpyridine-2-carboxamide
CID 45177058
N-[(S)-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 92550248
N-[(1R)-1-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 42378840
N-[(1R)-1-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 42482993
N-[1-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-methylsulfanylpropanamide
CID 45216421
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 42277013) is 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone is COc1cccc(C[C@@H](C2CCN(C(=O)CSC)CC2)N(C)Cc2ccccn2)c1.
What is the InChIKey of 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is RQJYQPMQIIJFDZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-26(17-21-8-4-5-12-25-21)23(16-19-7-6-9-22(15-19)29-2)20-10-13-27(14-11-20)24(28)18-30-3/h4-9,12,15,20,23H,10-11,13-14,16-18H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 427.61 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 42277013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).