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

C25H29N5OS — CID 100683988

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

N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100683988) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100683988
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1
• InChI: InChI=1S/C25H29N5OS/c1-17(2)29-15-6-8-21(29)24-23(20-7-4-5-14-26-20)28-25(32)30(24)16-13-22(31)27-19-11-9-18(3)10-12-19/h4-12,14-15,17,23-24H,13,16H2,1-3H3,(H,27,31)(H,28,32)/t23-,24-/m1/s1
• InChIKey: HGNNNKZLDDJMKQ-DNQXCXABSA-N
• XLogP: 4.77
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	4.77
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-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100683988) is N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-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-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1.

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

The InChIKey is HGNNNKZLDDJMKQ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17(2)29-15-6-8-21(29)24-23(20-7-4-5-14-26-20)28-25(32)30(24)16-13-22(31)27-19-11-9-18(3)10-12-19/h4-12,14-15,17,23-24H,13,16H2,1-3H3,(H,27,31)(H,28,32)/t23-,24-/m1/s1.

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

N-(4-methylphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 447.61 g/mol, XLogP of 4.77, 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-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100683988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).