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

C28H27N5OS — CID 100684085

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

N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100684085) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100684085
• Molecular Formula: C28H27N5OS
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.19
• IUPAC Name: N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1
• InChI: InChI=1S/C28H27N5OS/c1-20-12-14-21(15-13-20)30-25(34)16-19-33-27(26(31-28(33)35)23-10-5-6-17-29-23)24-11-7-18-32(24)22-8-3-2-4-9-22/h2-15,17-18,26-27H,16,19H2,1H3,(H,30,34)(H,31,35)/t26-,27-/m1/s1
• InChIKey: ZTYMPPGKZVFHDG-KAYWLYCHSA-N
• XLogP: 5.18
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	5.18
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-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100684085) is N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1.

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

The InChIKey is ZTYMPPGKZVFHDG-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-20-12-14-21(15-13-20)30-25(34)16-19-33-27(26(31-28(33)35)23-10-5-6-17-29-23)24-11-7-18-32(24)22-8-3-2-4-9-22/h2-15,17-18,26-27H,16,19H2,1H3,(H,30,34)(H,31,35)/t26-,27-/m1/s1.

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

N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 481.63 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100684085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).