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

C30H30Cl3N5O2S — CID 99657878

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

N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 99657878) has the molecular formula C30H30Cl3N5O2S and a molecular weight of 631.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 99657878
• Molecular Formula: C30H30Cl3N5O2S
• Molecular Weight: 631.03 g/mol
• Exact Mass: 629.12
• IUPAC Name: N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C30H30Cl3N5O2S/c31-21-5-9-24(10-6-21)34-28(39)20-27-29(40)38(25-11-7-22(32)8-12-25)30(41)37(27)14-2-13-35-15-17-36(18-16-35)26-4-1-3-23(33)19-26/h1,3-12,19,27H,2,13-18,20H2,(H,34,39)/t27-/m0/s1
• InChIKey: SUOAIZDSYFILQK-MHZLTWQESA-N
• XLogP: 6.19
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 99657878) is N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCCN1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1.

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

The InChIKey is SUOAIZDSYFILQK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30Cl3N5O2S/c31-21-5-9-24(10-6-21)34-28(39)20-27-29(40)38(25-11-7-22(32)8-12-25)30(41)37(27)14-2-13-35-15-17-36(18-16-35)26-4-1-3-23(33)19-26/h1,3-12,19,27H,2,13-18,20H2,(H,34,39)/t27-/m0/s1.

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

N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 631.03 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 99657878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).