N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide

C25H31N5O3S — CID 46697284

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C25H31N5O3S/c1-19-6-8-22(16-23(19)34(32,33)30-12-4-2-3-5-13-30)28-25(31)21-10-14-29(15-11-21)24-9-7-20(17-26)18-27-24/h6-9,16,18,21H,2-5,10-15H2,1H3,(H,28,31)
InChIKeyOCCNMEBSVNXPPA-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.68
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide (PubChem CID 46697284) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
PubChem CID46697284
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C25H31N5O3S/c1-19-6-8-22(16-23(19)34(32,33)30-12-4-2-3-5-13-30)28-25(31)21-10-14-29(15-11-21)24-9-7-20(17-26)18-27-24/h6-9,16,18,21H,2-5,10-15H2,1H3,(H,28,31)
InChIKeyOCCNMEBSVNXPPA-UHFFFAOYSA-N
XLogP3.68
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide (CID 46697284) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?
The InChIKey is OCCNMEBSVNXPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-19-6-8-22(16-23(19)34(32,33)30-12-4-2-3-5-13-30)28-25(31)21-10-14-29(15-11-21)24-9-7-20(17-26)18-27-24/h6-9,16,18,21H,2-5,10-15H2,1H3,(H,28,31).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(5-cyano-2-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 46697284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).