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

C27H28ClN5O4S — CID 3333747

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

5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide (PubChem CID 3333747) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
• PubChem CID: 3333747
• Molecular Formula: C27H28ClN5O4S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.16
• IUPAC Name: 5-(3-chlorophenyl)-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)c2)o1
• InChI: InChI=1S/C27H28ClN5O4S/c28-20-6-4-5-19(17-20)24-9-10-25(37-24)26(34)29-27(38)32-15-13-30(14-16-32)21-7-8-22(33(35)36)23(18-21)31-11-2-1-3-12-31/h4-10,17-18H,1-3,11-16H2,(H,29,34,38)
• InChIKey: LLCYQFYEBCBOGZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 95.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	5.34
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-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide (CID 3333747) is 5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3-chlorophenyl)-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)c2)o1.

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

The InChIKey is LLCYQFYEBCBOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c28-20-6-4-5-19(17-20)24-9-10-25(37-24)26(34)29-27(38)32-15-13-30(14-16-32)21-7-8-22(33(35)36)23(18-21)31-11-2-1-3-12-31/h4-10,17-18H,1-3,11-16H2,(H,29,34,38).

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

5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide has a molecular weight of 554.07 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide is sourced from PubChem (CID 3333747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).