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

C30H26N6OS — CID 100726942

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

N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100726942) has the molecular formula C30H26N6OS and a molecular weight of 518.65 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100726942
• Molecular Formula: C30H26N6OS
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1cccc2ccccc12
• InChI: InChI=1S/C30H26N6OS/c37-27(33-24-13-5-9-21-8-1-2-11-23(21)24)15-19-36-29(28(34-30(36)38)25-12-3-4-17-32-25)26-14-7-18-35(26)22-10-6-16-31-20-22/h1-14,16-18,20,28-29H,15,19H2,(H,33,37)(H,34,38)/t28-,29-/m0/s1
• InChIKey: CQMWZJSGXULVLQ-VMPREFPWSA-N
• XLogP: 5.42
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100726942) is N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1cccc2ccccc12.

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

The InChIKey is CQMWZJSGXULVLQ-VMPREFPWSA-N. The full InChI is InChI=1S/C30H26N6OS/c37-27(33-24-13-5-9-21-8-1-2-11-23(21)24)15-19-36-29(28(34-30(36)38)25-12-3-4-17-32-25)26-14-7-18-35(26)22-10-6-16-31-20-22/h1-14,16-18,20,28-29H,15,19H2,(H,33,37)(H,34,38)/t28-,29-/m0/s1.

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

N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 518.65 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100726942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).