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

C29H35N5OS — CID 100555218

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

N-[4-[(4S,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100555218) has the molecular formula C29H35N5OS and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(1-cyclopentyl-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-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100555218
• Molecular Formula: C29H35N5OS
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[4-[(4S,5R)-5-(1-cyclopentyl-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(C3CCCC3)c2C)cc1C
• InChI: InChI=1S/C29H35N5OS/c1-5-26(35)31-24-14-13-22(16-18(24)2)34-28(27(32-29(34)36)25-12-8-9-15-30-25)23-17-19(3)33(20(23)4)21-10-6-7-11-21/h8-9,12-17,21,27-28H,5-7,10-11H2,1-4H3,(H,31,35)(H,32,36)/t27-,28-/m1/s1
• InChIKey: DMKWVZBERWSMHY-VSGBNLITSA-N
• XLogP: 6.45
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	6.45
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-cyclopentyl-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-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100555218) is N-[4-[(4S,5R)-5-(1-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C3CCCC3)c2C)cc1C.

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

The InChIKey is DMKWVZBERWSMHY-VSGBNLITSA-N. The full InChI is InChI=1S/C29H35N5OS/c1-5-26(35)31-24-14-13-22(16-18(24)2)34-28(27(32-29(34)36)25-12-8-9-15-30-25)23-17-19(3)33(20(23)4)21-10-6-7-11-21/h8-9,12-17,21,27-28H,5-7,10-11H2,1-4H3,(H,31,35)(H,32,36)/t27-,28-/m1/s1.

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

N-[4-[(4S,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 501.70 g/mol, XLogP of 6.45, 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-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100555218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).