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

C27H35N5O4S — CID 92654410

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

N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 92654410) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 92654410
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCCN2CCN(C)CC2)cc1
• InChI: InChI=1S/C27H35N5O4S/c1-29-14-16-30(17-15-29)12-5-13-31-24(19-25(33)28-20-8-10-22(35-2)11-9-20)26(34)32(27(31)37)21-6-4-7-23(18-21)36-3/h4,6-11,18,24H,5,12-17,19H2,1-3H3,(H,28,33)/t24-/m0/s1
• InChIKey: RSHBBLWDKPHVEE-DEOSSOPVSA-N
• XLogP: 2.67
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 92654410) is N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2CCCN2CCN(C)CC2)cc1.

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

The InChIKey is RSHBBLWDKPHVEE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-29-14-16-30(17-15-29)12-5-13-31-24(19-25(33)28-20-8-10-22(35-2)11-9-20)26(34)32(27(31)37)21-6-4-7-23(18-21)36-3/h4,6-11,18,24H,5,12-17,19H2,1-3H3,(H,28,33)/t24-/m0/s1.

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

N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 525.68 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 92654410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).