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

C27H30ClN5OS — CID 100548672

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

N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100548672) has the molecular formula C27H30ClN5OS and a molecular weight of 508.09 g/mol. Its IUPAC name is N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100548672
• Molecular Formula: C27H30ClN5OS
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.19
• IUPAC Name: N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1Cl
• InChI: InChI=1S/C27H30ClN5OS/c1-17(2)26(34)30-21-13-12-19(16-20(21)28)33-25(23-11-7-15-32(23)18-8-3-4-9-18)24(31-27(33)35)22-10-5-6-14-29-22/h5-7,10-18,24-25H,3-4,8-9H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-/m1/s1
• InChIKey: UYWLVCYKJRUGTP-JWQCQUIFSA-N
• XLogP: 6.42
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100548672) is N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C2CCCC2)cc1Cl.

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

The InChIKey is UYWLVCYKJRUGTP-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H30ClN5OS/c1-17(2)26(34)30-21-13-12-19(16-20(21)28)33-25(23-11-7-15-32(23)18-8-3-4-9-18)24(31-27(33)35)22-10-5-6-14-29-22/h5-7,10-18,24-25H,3-4,8-9H2,1-2H3,(H,30,34)(H,31,35)/t24-,25-/m1/s1.

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

N-[2-chloro-4-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 508.09 g/mol, XLogP of 6.42, 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-[(4S,5S)-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100548672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).