4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile

C14H16N2O2S — CID 110932052

IUPAC4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(SCC(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C14H16N2O2S/c15-8-11-3-5-13(6-4-11)19-10-14(18)16-7-1-2-12(17)9-16/h3-6,12,17H,1-2,7,9-10H2
InChIKeyQASKHKBFYHQUHY-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.63
Rot. Bonds3

About 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile

4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile (PubChem CID 110932052) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile
PubChem CID110932052
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(SCC(=O)N2CCCC(O)C2)cc1
InChIInChI=1S/C14H16N2O2S/c15-8-11-3-5-13(6-4-11)19-10-14(18)16-7-1-2-12(17)9-16/h3-6,12,17H,1-2,7,9-10H2
InChIKeyQASKHKBFYHQUHY-UHFFFAOYSA-N
XLogP1.63
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
N-[1-(4-cyanophenyl)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 110896566
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
2-(4-cyanophenyl)sulfanyl-N-(4-hydroxycyclohexyl)acetamide
CID 110932040
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
1-[3-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 119487428
4-[[1-(2-aminoacetyl)piperidin-3-yl]sulfanylmethyl]benzonitrile
CID 84755257
N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile (CID 110932052) is 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile is N#Cc1ccc(SCC(=O)N2CCCC(O)C2)cc1.
What is the InChIKey of 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile?
The InChIKey is QASKHKBFYHQUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c15-8-11-3-5-13(6-4-11)19-10-14(18)16-7-1-2-12(17)9-16/h3-6,12,17H,1-2,7,9-10H2.
What are the key properties of 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile?
4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile has a molecular weight of 276.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]sulfanylbenzonitrile is sourced from PubChem (CID 110932052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).