1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide

C26H30N4O4S2 — CID 44554515

IUPAC1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIInChI=1S/C26H30N4O4S2/c1-3-7-22(31)21-16-19(17-27)23(28-25(21)35-2)30-14-10-18(11-15-30)24(32)29-36(33,34)26(12-13-26)20-8-5-4-6-9-20/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,29,32)
InChIKeyUZMXCMBPCJXJOD-UHFFFAOYSA-N
MW526.68 g/mol
LogP4.01
Rot. Bonds9

About 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide

1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide (PubChem CID 44554515) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide
PubChem CID44554515
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC Name1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide
SMILESCCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC
InChIInChI=1S/C26H30N4O4S2/c1-3-7-22(31)21-16-19(17-27)23(28-25(21)35-2)30-14-10-18(11-15-30)24(32)29-36(33,34)26(12-13-26)20-8-5-4-6-9-20/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,29,32)
InChIKeyUZMXCMBPCJXJOD-UHFFFAOYSA-N
XLogP4.01
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide (CID 44554515) is 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide is CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)C3(c4ccccc4)CC3)CC2)nc1SC.
What is the InChIKey of 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is UZMXCMBPCJXJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-3-7-22(31)21-16-19(17-27)23(28-25(21)35-2)30-14-10-18(11-15-30)24(32)29-36(33,34)26(12-13-26)20-8-5-4-6-9-20/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3,(H,29,32).
What are the key properties of 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide?
1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butanoyl-3-cyano-6-methylsulfanyl-2-pyridinyl)-N-(1-phenylcyclopropyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 44554515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).