3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C31H27N5OS — CID 100669779

About 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100669779) has the molecular formula C31H27N5OS and a molecular weight of 517.66 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100669779
• Molecular Formula: C31H27N5OS
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1)Nc1ccccc1
• InChI: InChI=1S/C31H27N5OS/c37-28(33-24-11-2-1-3-12-24)17-20-36-30(29(34-31(36)38)26-13-6-7-18-32-26)27-14-8-19-35(27)25-16-15-22-9-4-5-10-23(22)21-25/h1-16,18-19,21,29-30H,17,20H2,(H,33,37)(H,34,38)/t29-,30+/m1/s1
• InChIKey: ZEPVGONKUXCQQK-IHLOFXLRSA-N
• XLogP: 6.03
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	6.03
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-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100669779) is 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc2ccccc2c1)Nc1ccccc1.

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

The InChIKey is ZEPVGONKUXCQQK-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H27N5OS/c37-28(33-24-11-2-1-3-12-24)17-20-36-30(29(34-31(36)38)26-13-6-7-18-32-26)27-14-8-19-35(27)25-16-15-22-9-4-5-10-23(22)21-25/h1-16,18-19,21,29-30H,17,20H2,(H,33,37)(H,34,38)/t29-,30+/m1/s1.

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

3-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 517.66 g/mol, XLogP of 6.03, 7 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-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100669779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).