N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

C26H31N5O2S — CID 100541203

About N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100541203) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• PubChem CID: 100541203
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C26H31N5O2S/c1-15-13-18(16(2)28-15)23-22(20-9-7-8-12-27-20)30-25(34)31(23)17-10-11-19(21(14-17)33-6)29-24(32)26(3,4)5/h7-14,22-23,28H,1-6H3,(H,29,32)(H,30,34)/t22-,23+/m0/s1
• InChIKey: DPVATTHMHOCGEO-XZOQPEGZSA-N
• XLogP: 5.20
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
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-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100541203) is N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The InChIKey is DPVATTHMHOCGEO-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-15-13-18(16(2)28-15)23-22(20-9-7-8-12-27-20)30-25(34)31(23)17-10-11-19(21(14-17)33-6)29-24(32)26(3,4)5/h7-14,22-23,28H,1-6H3,(H,29,32)(H,30,34)/t22-,23+/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 477.63 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).