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

C29H30N6OS — CID 100703309

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

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100703309) has the molecular formula C29H30N6OS and a molecular weight of 510.67 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100703309
• Molecular Formula: C29H30N6OS
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-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]2c2ccc(C)n2-c2cccnc2)c1
• InChI: InChI=1S/C29H30N6OS/c1-19-9-10-20(2)24(17-19)32-26(36)13-16-34-28(27(33-29(34)37)23-8-4-5-15-31-23)25-12-11-21(3)35(25)22-7-6-14-30-18-22/h4-12,14-15,17-18,27-28H,13,16H2,1-3H3,(H,32,36)(H,33,37)/t27-,28+/m1/s1
• InChIKey: NDXWLZWSWHWHMR-IZLXSDGUSA-N
• XLogP: 5.19
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	5.19
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,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100703309) is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-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-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-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]2c2ccc(C)n2-c2cccnc2)c1.

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

The InChIKey is NDXWLZWSWHWHMR-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H30N6OS/c1-19-9-10-20(2)24(17-19)32-26(36)13-16-34-28(27(33-29(34)37)23-8-4-5-15-31-23)25-12-11-21(3)35(25)22-7-6-14-30-18-22/h4-12,14-15,17-18,27-28H,13,16H2,1-3H3,(H,32,36)(H,33,37)/t27-,28+/m1/s1.

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

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 510.67 g/mol, XLogP of 5.19, 7 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,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100703309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).