[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone

C18H20N2OS — CID 84514656

IUPAC[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(CSc2ccccc2)CC1
InChIInChI=1S/C18H20N2OS/c21-18(16-5-4-10-19-13-16)20-11-8-15(9-12-20)14-22-17-6-2-1-3-7-17/h1-7,10,13,15H,8-9,11-12,14H2
InChIKeyZUXMAUKKPYQTMV-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.73
Rot. Bonds4

About [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone

[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 84514656) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
PubChem CID84514656
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(CSc2ccccc2)CC1
InChIInChI=1S/C18H20N2OS/c21-18(16-5-4-10-19-13-16)20-11-8-15(9-12-20)14-22-17-6-2-1-3-7-17/h1-7,10,13,15H,8-9,11-12,14H2
InChIKeyZUXMAUKKPYQTMV-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672466
2-benzylsulfanyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 71786523
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 90495097
2-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]acetamide
CID 90521344
pyridin-3-yl-[4-(thiophen-2-ylmethyl)piperidin-1-yl]methanone
CID 84512200
2,2-diphenyl-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 108549584
3-phenoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924693

Frequently Asked Questions

What is the IUPAC name of [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone (CID 84514656) is [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC(CSc2ccccc2)CC1.
What is the InChIKey of [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is ZUXMAUKKPYQTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c21-18(16-5-4-10-19-13-16)20-11-8-15(9-12-20)14-22-17-6-2-1-3-7-17/h1-7,10,13,15H,8-9,11-12,14H2.
What are the key properties of [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone?
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 312.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 84514656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).