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

C31H25N5O4S — CID 100733025

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

N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100733025) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100733025
• Molecular Formula: C31H25N5O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.16
• IUPAC Name: N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1cccc2ccccc12
• InChI: InChI=1S/C31H25N5O4S/c37-28(33-24-13-6-8-20-7-1-2-11-23(20)24)16-18-35-30(29(34-31(35)41)25-12-3-4-17-32-25)27-15-14-26(40-27)21-9-5-10-22(19-21)36(38)39/h1-15,17,19,29-30H,16,18H2,(H,33,37)(H,34,41)/t29-,30+/m0/s1
• InChIKey: VPKSAFPUYOCUMR-XZWHSSHBSA-N
• XLogP: 6.40
• TPSA: 113.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100733025) is N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1)Nc1cccc2ccccc12.

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

The InChIKey is VPKSAFPUYOCUMR-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H25N5O4S/c37-28(33-24-13-6-8-20-7-1-2-11-23(20)24)16-18-35-30(29(34-31(35)41)25-12-3-4-17-32-25)27-15-14-26(40-27)21-9-5-10-22(19-21)36(38)39/h1-15,17,19,29-30H,16,18H2,(H,33,37)(H,34,41)/t29-,30+/m0/s1.

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

N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 563.64 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-3-[(4R,5S)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100733025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).