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

C29H29N5OS — CID 100711527

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

N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100711527) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100711527
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c1
• InChI: InChI=1S/C29H29N5OS/c1-20-9-7-11-22(19-20)31-26(35)15-18-34-28(27(32-29(34)36)23-12-5-6-16-30-23)25-14-8-17-33(25)24-13-4-3-10-21(24)2/h3-14,16-17,19,27-28H,15,18H2,1-2H3,(H,31,35)(H,32,36)/t27-,28-/m0/s1
• InChIKey: NAQJVKQGGFPDRQ-NSOVKSMOSA-N
• XLogP: 5.49
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.49
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-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100711527) is N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2C)c1.

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

The InChIKey is NAQJVKQGGFPDRQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-20-9-7-11-22(19-20)31-26(35)15-18-34-28(27(32-29(34)36)23-12-5-6-16-30-23)25-14-8-17-33(25)24-13-4-3-10-21(24)2/h3-14,16-17,19,27-28H,15,18H2,1-2H3,(H,31,35)(H,32,36)/t27-,28-/m0/s1.

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

N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100711527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).