1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C20H24N4O4S — CID 86622580

IUPAC1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCSC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C20H24N4O4S/c1-2-29-20(28)15-10-14(11-21)18(23-8-5-13(6-9-23)19(26)27)22-16(15)12-24-7-3-4-17(24)25/h10,13H,2-9,12H2,1H3,(H,26,27)
InChIKeyTVVBBKJHLNUKMP-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.27
Rot. Bonds6

About 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 86622580) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID86622580
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCSC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C20H24N4O4S/c1-2-29-20(28)15-10-14(11-21)18(23-8-5-13(6-9-23)19(26)27)22-16(15)12-24-7-3-4-17(24)25/h10,13H,2-9,12H2,1H3,(H,26,27)
InChIKeyTVVBBKJHLNUKMP-UHFFFAOYSA-N
XLogP2.27
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid 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 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 86622580) is 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is CCSC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is TVVBBKJHLNUKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-2-29-20(28)15-10-14(11-21)18(23-8-5-13(6-9-23)19(26)27)22-16(15)12-24-7-3-4-17(24)25/h10,13H,2-9,12H2,1H3,(H,26,27).
What are the key properties of 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-ethylsulfanylcarbonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 86622580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).