2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile

C28H29N3O2S — CID 99934570

About 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile (PubChem CID 99934570) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
• PubChem CID: 99934570
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2C#N)cc1
• InChI: InChI=1S/C28H29N3O2S/c1-19-13-20(2)17-31(16-19)27(32)18-34-28-25(15-29)24(21-9-11-23(33-3)12-10-21)14-26(30-28)22-7-5-4-6-8-22/h4-12,14,19-20H,13,16-18H2,1-3H3/t19-,20-/m0/s1
• InChIKey: IFXWHXBMUFINLB-PMACEKPBSA-N
• XLogP: 5.89
• TPSA: 66.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile (CID 99934570) is 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)c2C#N)cc1.

What is the InChIKey of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?

The InChIKey is IFXWHXBMUFINLB-PMACEKPBSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-19-13-20(2)17-31(16-19)27(32)18-34-28-25(15-29)24(21-9-11-23(33-3)12-10-21)14-26(30-28)22-7-5-4-6-8-22/h4-12,14,19-20H,13,16-18H2,1-3H3/t19-,20-/m0/s1.

What are the key properties of 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile?

2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile has a molecular weight of 471.63 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 99934570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).