N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

C26H28ClN5O2S — CID 100577797

About N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide

N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100577797) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100577797
• Molecular Formula: C26H28ClN5O2S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1Cl
• InChI: InChI=1S/C26H28ClN5O2S/c1-34-16-23(33)29-21-10-9-19(14-20(21)27)32-25(17-11-13-31(15-17)18-6-2-3-7-18)24(30-26(32)35)22-8-4-5-12-28-22/h4-5,8-15,18,24-25H,2-3,6-7,16H2,1H3,(H,29,33)(H,30,35)/t24-,25-/m0/s1
• InChIKey: HEMOQXBWUSTXJG-DQEYMECFSA-N
• XLogP: 5.41
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.41
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-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The IUPAC name of N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100577797) is N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C3CCCC3)c2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

The InChIKey is HEMOQXBWUSTXJG-DQEYMECFSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-34-16-23(33)29-21-10-9-19(14-20(21)27)32-25(17-11-13-31(15-17)18-6-2-3-7-18)24(30-26(32)35)22-8-4-5-12-28-22/h4-5,8-15,18,24-25H,2-3,6-7,16H2,1H3,(H,29,33)(H,30,35)/t24-,25-/m0/s1.

What are the key properties of N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide?

N-[2-chloro-4-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 510.06 g/mol, XLogP of 5.41, 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-[(4R,5S)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100577797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).