N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide

C25H30N4O4S — CID 68554177

IUPACN-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)CCc2ccccc2)nc1C
InChIInChI=1S/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3
InChIKeyPCNKCEIZBPALAQ-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.15
Rot. Bonds9

About N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide

N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide (PubChem CID 68554177) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide
PubChem CID68554177
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)CCc2ccccc2)nc1C
InChIInChI=1S/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3
InChIKeyPCNKCEIZBPALAQ-UHFFFAOYSA-N
XLogP3.15
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide 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 N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide (CID 68554177) is N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N(C(=O)C2CCNCC2)S(=O)(=O)CCc2ccccc2)nc1C.
What is the InChIKey of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide?
The InChIKey is PCNKCEIZBPALAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-3-7-23(30)22-16-21(17-26)24(28-18(22)2)29(25(31)20-10-13-27-14-11-20)34(32,33)15-12-19-8-5-4-6-9-19/h4-6,8-9,16,20,27H,3,7,10-15H2,1-2H3.
What are the key properties of N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide?
N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(2-phenylethylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 68554177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).