1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile

C14H24N2OS — CID 114752733

IUPAC1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCCCCCCC(=O)N1CCC(C#N)(SC)CC1
InChIInChI=1S/C14H24N2OS/c1-3-4-5-6-7-13(17)16-10-8-14(12-15,18-2)9-11-16/h3-11H2,1-2H3
InChIKeyOEXAKNUGKHKIMM-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.20
Rot. Bonds6

About 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile

1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 114752733) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID114752733
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCCCCCCC(=O)N1CCC(C#N)(SC)CC1
InChIInChI=1S/C14H24N2OS/c1-3-4-5-6-7-13(17)16-10-8-14(12-15,18-2)9-11-16/h3-11H2,1-2H3
InChIKeyOEXAKNUGKHKIMM-UHFFFAOYSA-N
XLogP3.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-octanoylpiperidine-4-carbonitrile
CID 113364826
1-heptanoyl-4-methylsulfanylpiperidine-4-carbothioamide
CID 114752799
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
1-decanoylpiperidine-4-carbonitrile
CID 49062541
1-(2-cyclobutylacetyl)-4-methylsulfanylpiperidine-4-carbonitrile
CID 103163605
1-hexanoylpiperidine-4-carbonitrile
CID 49062755
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
1-hexanoyl-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108952
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-(4-hydroxy-4-methylazepan-1-yl)heptan-1-one
CID 107406036

Frequently Asked Questions

What is the IUPAC name of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile (CID 114752733) is 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile is CCCCCCC(=O)N1CCC(C#N)(SC)CC1.
What is the InChIKey of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is OEXAKNUGKHKIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-3-4-5-6-7-13(17)16-10-8-14(12-15,18-2)9-11-16/h3-11H2,1-2H3.
What are the key properties of 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile?
1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 268.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptanoyl-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 114752733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).