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

C30H31N5O2S — CID 100706202

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

N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100706202) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100706202
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)cc1
• InChI: InChI=1S/C30H31N5O2S/c1-20-9-10-21(2)25(19-20)32-27(36)15-18-35-29(28(33-30(35)38)24-7-4-5-16-31-24)26-8-6-17-34(26)22-11-13-23(37-3)14-12-22/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,32,36)(H,33,38)/t28-,29-/m1/s1
• InChIKey: XIPDZNVHRKKPOP-FQLXRVMXSA-N
• XLogP: 5.50
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100706202) is N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)cc1.

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

The InChIKey is XIPDZNVHRKKPOP-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-20-9-10-21(2)25(19-20)32-27(36)15-18-35-29(28(33-30(35)38)24-7-4-5-16-31-24)26-8-6-17-34(26)22-11-13-23(37-3)14-12-22/h4-14,16-17,19,28-29H,15,18H2,1-3H3,(H,32,36)(H,33,38)/t28-,29-/m1/s1.

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

N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 525.68 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100706202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).