2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile

C17H17N3O2S — CID 14373111

IUPAC2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)N1CCCCC1
InChIInChI=1S/C17H17N3O2S/c1-23-15-12(11-18)16(21)20-10-6-3-7-13(20)14(15)17(22)19-8-4-2-5-9-19/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyUDPNXTWTXRFLRD-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.52
Rot. Bonds2

About 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile

2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile (PubChem CID 14373111) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile
PubChem CID14373111
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile
SMILESCSc1c(C#N)c(=O)n2ccccc2c1C(=O)N1CCCCC1
InChIInChI=1S/C17H17N3O2S/c1-23-15-12(11-18)16(21)20-10-6-3-7-13(20)14(15)17(22)19-8-4-2-5-9-19/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyUDPNXTWTXRFLRD-UHFFFAOYSA-N
XLogP2.52
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile (CID 14373111) is 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile is CSc1c(C#N)c(=O)n2ccccc2c1C(=O)N1CCCCC1.
What is the InChIKey of 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile?
The InChIKey is UDPNXTWTXRFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-23-15-12(11-18)16(21)20-10-6-3-7-13(20)14(15)17(22)19-8-4-2-5-9-19/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile?
2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-oxo-1-(piperidine-1-carbonyl)quinolizine-3-carbonitrile is sourced from PubChem (CID 14373111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).