N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

C27H33N5O2S — CID 100541329

About N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide

N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 100541329) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 100541329
• Molecular Formula: C27H33N5O2S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.24
• IUPAC Name: N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C27H33N5O2S/c1-17(2)31-14-12-18(16-31)24-23(21-9-7-8-13-28-21)30-26(35)32(24)19-10-11-20(22(15-19)34-6)29-25(33)27(3,4)5/h7-17,23-24H,1-6H3,(H,29,33)(H,30,35)/t23-,24-/m1/s1
• InChIKey: MCHYBGWSYXVQCJ-DNQXCXABSA-N
• XLogP: 5.63
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.63
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-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide (CID 100541329) is N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is MCHYBGWSYXVQCJ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-17(2)31-14-12-18(16-31)24-23(21-9-7-8-13-28-21)30-26(35)32(24)19-10-11-20(22(15-19)34-6)29-25(33)27(3,4)5/h7-17,23-24H,1-6H3,(H,29,33)(H,30,35)/t23-,24-/m1/s1.

What are the key properties of N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide?

N-[2-methoxy-4-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 491.66 g/mol, XLogP of 5.63, 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-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100541329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).