3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C29H31N5OS — CID 100728289

About 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100728289) has the molecular formula C29H31N5OS and a molecular weight of 497.67 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100728289
• Molecular Formula: C29H31N5OS
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.22
• IUPAC Name: 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1
• InChI: InChI=1S/C29H31N5OS/c1-29(2,3)33-17-14-21(19-33)27-26(24-12-6-7-16-30-24)32-28(36)34(27)18-15-25(35)31-23-13-8-10-20-9-4-5-11-22(20)23/h4-14,16-17,19,26-27H,15,18H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m1/s1
• InChIKey: YNFJKSFADFTWNH-KAYWLYCHSA-N
• XLogP: 5.79
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	5.79
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-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100728289) is 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc3ccccc23)c1.

What is the InChIKey of 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is YNFJKSFADFTWNH-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H31N5OS/c1-29(2,3)33-17-14-21(19-33)27-26(24-12-6-7-16-30-24)32-28(36)34(27)18-15-25(35)31-23-13-8-10-20-9-4-5-11-22(20)23/h4-14,16-17,19,26-27H,15,18H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m1/s1.

What are the key properties of 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 497.67 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100728289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).