1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C18H20N2OS — CID 95207742

IUPAC1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H20N2OS/c21-18(14-22-17-8-10-19-11-9-17)20-12-4-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2/t16-/m1/s1
InChIKeyIRJRKRLRZUSJOJ-MRXNPFEDSA-N
MW312.44 g/mol
LogP3.58
Rot. Bonds4

About 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 95207742) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID95207742
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESO=C(CSc1ccncc1)N1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H20N2OS/c21-18(14-22-17-8-10-19-11-9-17)20-12-4-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2/t16-/m1/s1
InChIKeyIRJRKRLRZUSJOJ-MRXNPFEDSA-N
XLogP3.58
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 75384358
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone;hydrochloride
CID 120748205
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-phenylazepan-1-yl)ethanone
CID 90608361
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
2-(2-hydroxyphenyl)-1-(3-phenylpiperidin-1-yl)ethanone
CID 141126673
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
CID 79001409
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 95207742) is 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is O=C(CSc1ccncc1)N1CCC[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is IRJRKRLRZUSJOJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-18(14-22-17-8-10-19-11-9-17)20-12-4-7-16(13-20)15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2/t16-/m1/s1.
What are the key properties of 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 312.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 95207742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).