N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

C30H37N5OS — CID 100555257

About N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100555257) has the molecular formula C30H37N5OS and a molecular weight of 515.73 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100555257
• Molecular Formula: C30H37N5OS
• Molecular Weight: 515.73 g/mol
• Exact Mass: 515.27
• IUPAC Name: N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1C
• InChI: InChI=1S/C30H37N5OS/c1-5-27(36)32-25-15-14-23(17-19(25)2)35-29(28(33-30(35)37)26-13-9-10-16-31-26)24-18-20(3)34(21(24)4)22-11-7-6-8-12-22/h9-10,13-18,22,28-29H,5-8,11-12H2,1-4H3,(H,32,36)(H,33,37)/t28-,29-/m1/s1
• InChIKey: YFXSRVDGASUKMR-FQLXRVMXSA-N
• XLogP: 6.84
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	6.84
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-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100555257) is N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C3CCCCC3)c2C)cc1C.

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

The InChIKey is YFXSRVDGASUKMR-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H37N5OS/c1-5-27(36)32-25-15-14-23(17-19(25)2)35-29(28(33-30(35)37)26-13-9-10-16-31-26)24-18-20(3)34(21(24)4)22-11-7-6-8-12-22/h9-10,13-18,22,28-29H,5-8,11-12H2,1-4H3,(H,32,36)(H,33,37)/t28-,29-/m1/s1.

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

N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 515.73 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100555257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).