N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C23H24ClN5OS — CID 100552812

About N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100552812) has the molecular formula C23H24ClN5OS and a molecular weight of 454.00 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100552812
• Molecular Formula: C23H24ClN5OS
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.14
• IUPAC Name: N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)[nH]1
• InChI: InChI=1S/C23H24ClN5OS/c1-13(2)22(30)27-17-10-8-15(12-16(17)24)29-21(19-9-7-14(3)26-19)20(28-23(29)31)18-6-4-5-11-25-18/h4-13,20-21,26H,1-3H3,(H,27,30)(H,28,31)/t20-,21+/m0/s1
• InChIKey: PEQPPOMJSQHTHK-LEWJYISDSA-N
• XLogP: 5.14
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.00
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100552812) is N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)[nH]1.

What is the InChIKey of N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is PEQPPOMJSQHTHK-LEWJYISDSA-N. The full InChI is InChI=1S/C23H24ClN5OS/c1-13(2)22(30)27-17-10-8-15(12-16(17)24)29-21(19-9-7-14(3)26-19)20(28-23(29)31)18-6-4-5-11-25-18/h4-13,20-21,26H,1-3H3,(H,27,30)(H,28,31)/t20-,21+/m0/s1.

What are the key properties of N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 454.00 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100552812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).