3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

C28H33N5OS — CID 100724010

About 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 100724010) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 100724010
• Molecular Formula: C28H33N5OS
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.24
• IUPAC Name: 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1
• InChI: InChI=1S/C28H33N5OS/c1-20-10-5-6-13-22(20)30-25(34)16-19-33-27(26(31-28(33)35)23-14-7-8-17-29-23)24-15-9-18-32(24)21-11-3-2-4-12-21/h5-10,13-15,17-18,21,26-27H,2-4,11-12,16,19H2,1H3,(H,30,34)(H,31,35)/t26-,27+/m0/s1
• InChIKey: RUBJHXBRDIRPMC-RRPNLBNLSA-N
• XLogP: 5.70
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 100724010) is 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

What is the SMILES notation for 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The canonical SMILES for 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C1CCCCC1.

What is the InChIKey of 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The InChIKey is RUBJHXBRDIRPMC-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-20-10-5-6-13-22(20)30-25(34)16-19-33-27(26(31-28(33)35)23-14-7-8-17-29-23)24-15-9-18-32(24)21-11-3-2-4-12-21/h5-10,13-15,17-18,21,26-27H,2-4,11-12,16,19H2,1H3,(H,30,34)(H,31,35)/t26-,27+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 487.67 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-(1-cyclohexylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 100724010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).