2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

C27H31N5O3S — CID 100579856

About 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100579856) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• PubChem CID: 100579856
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1C
• InChI: InChI=1S/C27H31N5O3S/c1-18-15-19(10-11-21(18)29-24(33)17-34-2)32-26(25(30-27(32)36)22-8-3-4-12-28-22)23-9-5-13-31(23)16-20-7-6-14-35-20/h3-5,8-13,15,20,25-26H,6-7,14,16-17H2,1-2H3,(H,29,33)(H,30,36)/t20-,25+,26-/m0/s1
• InChIKey: NADZDFWMHMZXNE-LZYPDUGYSA-N
• XLogP: 4.13
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100579856) is 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1C.

What is the InChIKey of 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is NADZDFWMHMZXNE-LZYPDUGYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-18-15-19(10-11-21(18)29-24(33)17-34-2)32-26(25(30-27(32)36)22-8-3-4-12-28-22)23-9-5-13-31(23)16-20-7-6-14-35-20/h3-5,8-13,15,20,25-26H,6-7,14,16-17H2,1-2H3,(H,29,33)(H,30,36)/t20-,25+,26-/m0/s1.

What are the key properties of 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 505.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[2-methyl-4-[(4S,5R)-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100579856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).