1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide

C25H30N4O4S — CID 68556549

IUPAC1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C
InChIInChI=1S/C25H30N4O4S/c1-4-8-23(30)22-15-21(16-26)24(27-17(22)2)29-13-11-20(12-14-29)25(31)28-34(32,33)18(3)19-9-6-5-7-10-19/h5-7,9-10,15,18,20H,4,8,11-14H2,1-3H3,(H,28,31)
InChIKeyNYKDGMAQHBPJEP-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.67
Rot. Bonds8

About 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide

1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide (PubChem CID 68556549) 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-(1-phenylethylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
PubChem CID68556549
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C
InChIInChI=1S/C25H30N4O4S/c1-4-8-23(30)22-15-21(16-26)24(27-17(22)2)29-13-11-20(12-14-29)25(31)28-34(32,33)18(3)19-9-6-5-7-10-19/h5-7,9-10,15,18,20H,4,8,11-14H2,1-3H3,(H,28,31)
InChIKeyNYKDGMAQHBPJEP-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide (CID 68556549) is 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C(C)c3ccccc3)CC2)nc1C.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
The InChIKey is NYKDGMAQHBPJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-4-8-23(30)22-15-21(16-26)24(27-17(22)2)29-13-11-20(12-14-29)25(31)28-34(32,33)18(3)19-9-6-5-7-10-19/h5-7,9-10,15,18,20H,4,8,11-14H2,1-3H3,(H,28,31).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide?
1-(5-butanoyl-3-cyano-6-methyl-2-pyridinyl)-N-(1-phenylethylsulfonyl)piperidine-4-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 3.67, 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-(1-phenylethylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 68556549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).