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

C31H33Cl2N5O3S — CID 98182753

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

N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 98182753) has the molecular formula C31H33Cl2N5O3S and a molecular weight of 626.61 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 98182753
• Molecular Formula: C31H33Cl2N5O3S
• Molecular Weight: 626.61 g/mol
• Exact Mass: 625.17
• IUPAC Name: N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCCN3CCN(c4cccc(Cl)c4)CC3)C2=S)cc1
• InChI: InChI=1S/C31H33Cl2N5O3S/c1-41-27-12-10-25(11-13-27)38-30(40)28(21-29(39)34-24-8-6-22(32)7-9-24)37(31(38)42)15-3-14-35-16-18-36(19-17-35)26-5-2-4-23(33)20-26/h2,4-13,20,28H,3,14-19,21H2,1H3,(H,34,39)/t28-/m0/s1
• InChIKey: DHIUETCIWRHBJC-NDEPHWFRSA-N
• XLogP: 5.55
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	5.55
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-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 98182753) is N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(CCCN3CCN(c4cccc(Cl)c4)CC3)C2=S)cc1.

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

The InChIKey is DHIUETCIWRHBJC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33Cl2N5O3S/c1-41-27-12-10-25(11-13-27)38-30(40)28(21-29(39)34-24-8-6-22(32)7-9-24)37(31(38)42)15-3-14-35-16-18-36(19-17-35)26-5-2-4-23(33)20-26/h2,4-13,20,28H,3,14-19,21H2,1H3,(H,34,39)/t28-/m0/s1.

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

N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 626.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 98182753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).