N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C27H30ClN5O2S — CID 133242582

About N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 133242582) has the molecular formula C27H30ClN5O2S and a molecular weight of 524.09 g/mol. Its IUPAC name is N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 133242582
• Molecular Formula: C27H30ClN5O2S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.18
• IUPAC Name: N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)cc1Cl
• InChI: InChI=1S/C27H30ClN5O2S/c1-17(2)26(34)30-21-11-10-18(15-20(21)28)33-25(24(31-27(33)36)22-8-3-4-12-29-22)23-9-5-13-32(23)16-19-7-6-14-35-19/h3-5,8-13,15,17,19,24-25H,6-7,14,16H2,1-2H3,(H,30,34)(H,31,36)
• InChIKey: HPVUHBBZEHNCGN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	5.49
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-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 133242582) is N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2CC2CCCO2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is HPVUHBBZEHNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O2S/c1-17(2)26(34)30-21-11-10-18(15-20(21)28)33-25(24(31-27(33)36)22-8-3-4-12-29-22)23-9-5-13-32(23)16-19-7-6-14-35-19/h3-5,8-13,15,17,19,24-25H,6-7,14,16H2,1-2H3,(H,30,34)(H,31,36).

What are the key properties of N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 524.09 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[5-[1-(oxolan-2-ylmethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 133242582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).