2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide

C27H33N5O3S — CID 100580304

About 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide

2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (PubChem CID 100580304) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• PubChem CID: 100580304
• Molecular Formula: C27H33N5O3S
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.23
• IUPAC Name: 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide
• SMILES: COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)c(C)c2)c1C
• InChI: InChI=1S/C27H33N5O3S/c1-17-14-20(9-10-22(17)29-24(33)16-35-5)32-26(21-15-18(2)31(19(21)3)12-13-34-4)25(30-27(32)36)23-8-6-7-11-28-23/h6-11,14-15,25-26H,12-13,16H2,1-5H3,(H,29,33)(H,30,36)/t25-,26+/m0/s1
• InChIKey: IKJODUBFTNEHJR-IZZNHLLZSA-N
• XLogP: 4.22
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	4.22
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-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The IUPAC name of 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide (CID 100580304) is 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide?

The canonical SMILES for 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)c(C)c2)c1C.

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

The InChIKey is IKJODUBFTNEHJR-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-17-14-20(9-10-22(17)29-24(33)16-35-5)32-26(21-15-18(2)31(19(21)3)12-13-34-4)25(30-27(32)36)23-8-6-7-11-28-23/h6-11,14-15,25-26H,12-13,16H2,1-5H3,(H,29,33)(H,30,36)/t25-,26+/m0/s1.

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

2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide has a molecular weight of 507.66 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[4-[(4R,5R)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 100580304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).