5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide

C27H27Cl2N5O4S — CID 4234447

About 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide (PubChem CID 4234447) has the molecular formula C27H27Cl2N5O4S and a molecular weight of 588.52 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
• PubChem CID: 4234447
• Molecular Formula: C27H27Cl2N5O4S
• Molecular Weight: 588.52 g/mol
• Exact Mass: 587.12
• IUPAC Name: 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C27H27Cl2N5O4S/c28-20-6-4-5-19(25(20)29)23-9-10-24(38-23)26(35)30-27(39)33-15-13-31(14-16-33)18-7-8-21(34(36)37)22(17-18)32-11-2-1-3-12-32/h4-10,17H,1-3,11-16H2,(H,30,35,39)
• InChIKey: IKSUBIQFECKOBV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide (CID 4234447) is 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide is O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

The InChIKey is IKSUBIQFECKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4S/c28-20-6-4-5-19(25(20)29)23-9-10-24(38-23)26(35)30-27(39)33-15-13-31(14-16-33)18-7-8-21(34(36)37)22(17-18)32-11-2-1-3-12-32/h4-10,17H,1-3,11-16H2,(H,30,35,39).

What are the key properties of 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide has a molecular weight of 588.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide is sourced from PubChem (CID 4234447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).