2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C30H41N5O3S2 — CID 98182678

About 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 98182678) has the molecular formula C30H41N5O3S2 and a molecular weight of 583.82 g/mol. Its IUPAC name is 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• PubChem CID: 98182678
• Molecular Formula: C30H41N5O3S2
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.27
• IUPAC Name: 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
• SMILES: CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CCN(CC)CC2)cc1
• InChI: InChI=1S/C30H41N5O3S2/c1-4-20-38-25-12-10-23(11-13-25)31-28(36)22-27-29(37)35(24-8-6-9-26(21-24)40-3)30(39)34(27)15-7-14-33-18-16-32(5-2)17-19-33/h6,8-13,21,27H,4-5,7,14-20,22H2,1-3H3,(H,31,36)/t27-/m0/s1
• InChIKey: GRTDYHLCRFHOFH-MHZLTWQESA-N
• XLogP: 4.56
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	4.56
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 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 98182678) is 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(SC)c3)C(=S)N2CCCN2CCN(CC)CC2)cc1.

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

The InChIKey is GRTDYHLCRFHOFH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H41N5O3S2/c1-4-20-38-25-12-10-23(11-13-25)31-28(36)22-27-29(37)35(24-8-6-9-26(21-24)40-3)30(39)34(27)15-7-14-33-18-16-32(5-2)17-19-33/h6,8-13,21,27H,4-5,7,14-20,22H2,1-3H3,(H,31,36)/t27-/m0/s1.

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

2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 583.82 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 98182678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).