N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide

C31H28N6OS — CID 100728005

About N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide

N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100728005) has the molecular formula C31H28N6OS and a molecular weight of 532.67 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100728005
• Molecular Formula: C31H28N6OS
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H28N6OS/c38-28(34-25-13-5-10-23-9-1-2-11-24(23)25)15-19-37-30(29(35-31(37)39)26-12-3-4-17-33-26)27-14-7-18-36(27)21-22-8-6-16-32-20-22/h1-14,16-18,20,29-30H,15,19,21H2,(H,34,38)(H,35,39)/t29-,30-/m1/s1
• InChIKey: QSINKAWPOZLQRV-LOYHVIPDSA-N
• XLogP: 5.48
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.48
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-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100728005) is N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1)Nc1cccc2ccccc12.

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

The InChIKey is QSINKAWPOZLQRV-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H28N6OS/c38-28(34-25-13-5-10-23-9-1-2-11-24(23)25)15-19-37-30(29(35-31(37)39)26-12-3-4-17-33-26)27-14-7-18-36(27)21-22-8-6-16-32-20-22/h1-14,16-18,20,29-30H,15,19,21H2,(H,34,38)(H,35,39)/t29-,30-/m1/s1.

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

N-naphthalen-1-yl-3-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 532.67 g/mol, XLogP of 5.48, 8 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-[(4S,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100728005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).