N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C31H27N5OS — CID 133197809

About N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133197809) has the molecular formula C31H27N5OS and a molecular weight of 517.66 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 133197809
• Molecular Formula: C31H27N5OS
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccn(-c2ccccc2)c1)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H27N5OS/c37-28(33-26-15-8-10-22-9-4-5-13-25(22)26)17-20-36-30(29(34-31(36)38)27-14-6-7-18-32-27)23-16-19-35(21-23)24-11-2-1-3-12-24/h1-16,18-19,21,29-30H,17,20H2,(H,33,37)(H,34,38)
• InChIKey: BXFSCBKWOFVCMG-UHFFFAOYSA-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 N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133197809) is N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)NC(c2ccccn2)C1c1ccn(-c2ccccc2)c1)Nc1cccc2ccccc12.

What is the InChIKey of N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

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

What are the key properties of N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide 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 N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133197809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).