2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

C28H32N4O3S — CID 23728238

About 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (PubChem CID 23728238) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• PubChem CID: 23728238
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• SMILES: Cc1ccc(N2C(=O)CC(N(C(=O)CSc3nc(C(C)C)ccc3C#N)C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C28H32N4O3S/c1-18(2)23-14-11-20(16-29)27(30-23)36-17-26(34)31(21-7-5-4-6-8-21)24-15-25(33)32(28(24)35)22-12-9-19(3)10-13-22/h9-14,18,21,24H,4-8,15,17H2,1-3H3
• InChIKey: NXGMQEKYVTTXLU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 94.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The IUPAC name of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide (CID 23728238) is 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide.

What is the SMILES notation for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The canonical SMILES for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is Cc1ccc(N2C(=O)CC(N(C(=O)CSc3nc(C(C)C)ccc3C#N)C3CCCCC3)C2=O)cc1.

What is the InChIKey of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

The InChIKey is NXGMQEKYVTTXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-18(2)23-14-11-20(16-29)27(30-23)36-17-26(34)31(21-7-5-4-6-8-21)24-15-25(33)32(28(24)35)22-12-9-19(3)10-13-22/h9-14,18,21,24H,4-8,15,17H2,1-3H3.

What are the key properties of 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide?

2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide has a molecular weight of 504.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 23728238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).