1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

C25H30N4O4S — CID 68556579

IUPAC1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIInChI=1S/C25H30N4O4S/c1-4-5-23(30)22-14-21(15-26)24(27-18(22)3)29-12-10-20(11-13-29)25(31)28-34(32,33)16-19-8-6-17(2)7-9-19/h6-9,14,20H,4-5,10-13,16H2,1-3H3,(H,28,31)
InChIKeyASNANLLWWPHWLI-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.42
Rot. Bonds8

About 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide

1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 68556579) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
PubChem CID68556579
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C
InChIInChI=1S/C25H30N4O4S/c1-4-5-23(30)22-14-21(15-26)24(27-18(22)3)29-12-10-20(11-13-29)25(31)28-34(32,33)16-19-8-6-17(2)7-9-19/h6-9,14,20H,4-5,10-13,16H2,1-3H3,(H,28,31)
InChIKeyASNANLLWWPHWLI-UHFFFAOYSA-N
XLogP3.42
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide (CID 68556579) is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
The InChIKey is ASNANLLWWPHWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-4-5-23(30)22-14-21(15-26)24(27-18(22)3)29-12-10-20(11-13-29)25(31)28-34(32,33)16-19-8-6-17(2)7-9-19/h6-9,14,20H,4-5,10-13,16H2,1-3H3,(H,28,31).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide?
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 68556579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).