N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C28H33N5O2S — CID 100565445

About N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100565445) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100565445
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1OC
• InChI: InChI=1S/C28H33N5O2S/c1-3-25(34)30-22-13-12-21(17-24(22)35-2)33-27(26(31-28(33)36)23-11-7-8-15-29-23)19-14-16-32(18-19)20-9-5-4-6-10-20/h7-8,11-18,20,26-27H,3-6,9-10H2,1-2H3,(H,30,34)(H,31,36)/t26-,27-/m1/s1
• InChIKey: ZPQLIMIJAJIALJ-KAYWLYCHSA-N
• XLogP: 5.92
• 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	503.67
LogP ≤ 5	5.92
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-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100565445) is N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

What is the SMILES notation for N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The canonical SMILES for N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C3CCCCC3)c2)cc1OC.

What is the InChIKey of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The InChIKey is ZPQLIMIJAJIALJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-3-25(34)30-22-13-12-21(17-24(22)35-2)33-27(26(31-28(33)36)23-11-7-8-15-29-23)19-14-16-32(18-19)20-9-5-4-6-10-20/h7-8,11-18,20,26-27H,3-6,9-10H2,1-2H3,(H,30,34)(H,31,36)/t26-,27-/m1/s1.

What are the key properties of N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 503.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-(1-cyclohexylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100565445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).