4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide

C29H25N3OS — CID 127053441

IUPAC4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C29H25N3OS/c1-21-10-8-15-24(18-21)31-28(33)16-9-17-34-29-26(20-30)25(22-11-4-2-5-12-22)19-27(32-29)23-13-6-3-7-14-23/h2-8,10-15,18-19H,9,16-17H2,1H3,(H,31,33)
InChIKeyVFGOWMALACJOJF-UHFFFAOYSA-N
MW463.61 g/mol
LogP7.11
Rot. Bonds8

About 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide

4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide (PubChem CID 127053441) has the molecular formula C29H25N3OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide
PubChem CID127053441
Molecular FormulaC29H25N3OS
Molecular Weight463.61 g/mol
Exact Mass463.17
IUPAC Name4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C29H25N3OS/c1-21-10-8-15-24(18-21)31-28(33)16-9-17-34-29-26(20-30)25(22-11-4-2-5-12-22)19-27(32-29)23-13-6-3-7-14-23/h2-8,10-15,18-19H,9,16-17H2,1H3,(H,31,33)
InChIKeyVFGOWMALACJOJF-UHFFFAOYSA-N
XLogP7.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.61
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide?
The IUPAC name of 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide (CID 127053441) is 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide?
The canonical SMILES for 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide is Cc1cccc(NC(=O)CCCSc2nc(-c3ccccc3)cc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide?
The InChIKey is VFGOWMALACJOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3OS/c1-21-10-8-15-24(18-21)31-28(33)16-9-17-34-29-26(20-30)25(22-11-4-2-5-12-22)19-27(32-29)23-13-6-3-7-14-23/h2-8,10-15,18-19H,9,16-17H2,1H3,(H,31,33).
What are the key properties of 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide?
4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide has a molecular weight of 463.61 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 127053441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).