N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C34H33N5O2S — CID 100545290

About N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 100545290) has the molecular formula C34H33N5O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 100545290
• Molecular Formula: C34H33N5O2S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.24
• IUPAC Name: N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C34H33N5O2S/c1-34(2,3)32(40)36-26-17-16-25(21-29(26)41-4)39-31(30(37-33(39)42)27-12-7-8-18-35-27)28-13-9-19-38(28)24-15-14-22-10-5-6-11-23(22)20-24/h5-21,30-31H,1-4H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1
• InChIKey: DKJHOUNHALJDDE-CONSDPRKSA-N
• XLogP: 7.20
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	7.20
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-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 100545290) is N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc3ccccc3c2)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is DKJHOUNHALJDDE-CONSDPRKSA-N. The full InChI is InChI=1S/C34H33N5O2S/c1-34(2,3)32(40)36-26-17-16-25(21-29(26)41-4)39-31(30(37-33(39)42)27-12-7-8-18-35-27)28-13-9-19-38(28)24-15-14-22-10-5-6-11-23(22)20-24/h5-21,30-31H,1-4H3,(H,36,40)(H,37,42)/t30-,31-/m0/s1.

What are the key properties of N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 575.74 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100545290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).