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

C30H31N5OS — CID 100705819

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

N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100705819) has the molecular formula C30H31N5OS and a molecular weight of 509.68 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100705819
• Molecular Formula: C30H31N5OS
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c1
• InChI: InChI=1S/C30H31N5OS/c1-20-13-14-21(2)24(19-20)32-27(36)15-18-35-29(28(33-30(35)37)23-10-6-7-16-31-23)26-12-8-17-34(26)25-11-5-4-9-22(25)3/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,32,36)(H,33,37)/t28-,29-/m1/s1
• InChIKey: RWNWUXFMIMNANJ-FQLXRVMXSA-N
• XLogP: 5.80
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.80
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-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100705819) is N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2C)c1.

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

The InChIKey is RWNWUXFMIMNANJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H31N5OS/c1-20-13-14-21(2)24(19-20)32-27(36)15-18-35-29(28(33-30(35)37)23-10-6-7-16-31-23)26-12-8-17-34(26)25-11-5-4-9-22(25)3/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,32,36)(H,33,37)/t28-,29-/m1/s1.

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

N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 509.68 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100705819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).