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

C31H33N5OS — CID 100706486

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

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100706486) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100706486
• Molecular Formula: C31H33N5OS
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)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-c2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C31H33N5OS/c1-20-10-11-22(3)26(18-20)33-28(37)14-17-36-30(29(34-31(36)38)25-8-5-6-15-32-25)27-9-7-16-35(27)24-13-12-21(2)23(4)19-24/h5-13,15-16,18-19,29-30H,14,17H2,1-4H3,(H,33,37)(H,34,38)/t29-,30+/m1/s1
• InChIKey: ALXIKLRFQIAHLD-IHLOFXLRSA-N
• XLogP: 6.11
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.11
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,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100706486) is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)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-c2ccc(C)c(C)c2)c1.

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

The InChIKey is ALXIKLRFQIAHLD-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-20-10-11-22(3)26(18-20)33-28(37)14-17-36-30(29(34-31(36)38)25-8-5-6-15-32-25)27-9-7-16-35(27)24-13-12-21(2)23(4)19-24/h5-13,15-16,18-19,29-30H,14,17H2,1-4H3,(H,33,37)(H,34,38)/t29-,30+/m1/s1.

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

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 523.71 g/mol, XLogP of 6.11, 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,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100706486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).