N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C27H35N5O3S — CID 92654395

About N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 92654395) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 92654395
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C27H35N5O3S/c1-20-5-9-22(10-6-20)32-26(34)24(19-25(33)28-21-7-11-23(35-3)12-8-21)31(27(32)36)14-4-13-30-17-15-29(2)16-18-30/h5-12,24H,4,13-19H2,1-3H3,(H,28,33)/t24-/m1/s1
• InChIKey: BURCQCXDQAIDTI-XMMPIXPASA-N
• XLogP: 2.97
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
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 N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 92654395) is N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2CCCN2CCN(C)CC2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is BURCQCXDQAIDTI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-20-5-9-22(10-6-20)32-26(34)24(19-25(33)28-21-7-11-23(35-3)12-8-21)31(27(32)36)14-4-13-30-17-15-29(2)16-18-30/h5-12,24H,4,13-19H2,1-3H3,(H,28,33)/t24-/m1/s1.

What are the key properties of N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 509.68 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(4R)-1-(4-methylphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 92654395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).