1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide

C27H32ClN5O4S — CID 4070586

About 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide

1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 4070586) has the molecular formula C27H32ClN5O4S and a molecular weight of 558.10 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 4070586
• Molecular Formula: C27H32ClN5O4S
• Molecular Weight: 558.10 g/mol
• Exact Mass: 557.19
• IUPAC Name: 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide
• SMILES: COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1
• InChI: InChI=1S/C27H32ClN5O4S/c1-37-22-9-5-20(6-10-22)30-24(34)17-23-26(36)33(21-7-3-19(28)4-8-21)27(38)32(23)14-2-13-31-15-11-18(12-16-31)25(29)35/h3-10,18,23H,2,11-17H2,1H3,(H2,29,35)(H,30,34)
• InChIKey: YKGMDPKLXSABEM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.10
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
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 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide (CID 4070586) is 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide is COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1.

What is the InChIKey of 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

The InChIKey is YKGMDPKLXSABEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4S/c1-37-22-9-5-20(6-10-22)30-24(34)17-23-26(36)33(21-7-3-19(28)4-8-21)27(38)32(23)14-2-13-31-15-11-18(12-16-31)25(29)35/h3-10,18,23H,2,11-17H2,1H3,(H2,29,35)(H,30,34).

What are the key properties of 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide?

1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 558.10 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(4-chlorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 4070586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).