N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C32H34ClN5OS — CID 133242629

About N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 133242629) has the molecular formula C32H34ClN5OS and a molecular weight of 572.18 g/mol. Its IUPAC name is N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 133242629
• Molecular Formula: C32H34ClN5OS
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.22
• IUPAC Name: N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: Cc1ccc(C)c(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)c2C)c1
• InChI: InChI=1S/C32H34ClN5OS/c1-18(2)31(39)35-26-13-12-23(17-25(26)33)38-30(29(36-32(38)40)27-9-7-8-14-34-27)24-16-21(5)37(22(24)6)28-15-19(3)10-11-20(28)4/h7-18,29-30H,1-6H3,(H,35,39)(H,36,40)
• InChIKey: ISTHEBHPGULBDY-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 133242629) is N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is Cc1ccc(C)c(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(NC(=O)C(C)C)c(Cl)c3)c2C)c1.

What is the InChIKey of N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is ISTHEBHPGULBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5OS/c1-18(2)31(39)35-26-13-12-23(17-25(26)33)38-30(29(36-32(38)40)27-9-7-8-14-34-27)24-16-21(5)37(22(24)6)28-15-19(3)10-11-20(28)4/h7-18,29-30H,1-6H3,(H,35,39)(H,36,40).

What are the key properties of N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 572.18 g/mol, XLogP of 7.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 133242629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).