N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C23H21N5O7S — CID 5043053

About N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 5043053) has the molecular formula C23H21N5O7S and a molecular weight of 511.52 g/mol. Its IUPAC name is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 5043053
• Molecular Formula: C23H21N5O7S
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H21N5O7S/c1-34-17-5-6-18(19(14-17)28(32)33)25-9-11-26(12-10-25)23(36)24-22(29)21-8-7-20(35-21)15-3-2-4-16(13-15)27(30)31/h2-8,13-14H,9-12H2,1H3,(H,24,29,36)
• InChIKey: KGARJHUZUDQTRX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 144.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 5043053) is N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is COc1ccc(N2CCN(C(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is KGARJHUZUDQTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O7S/c1-34-17-5-6-18(19(14-17)28(32)33)25-9-11-26(12-10-25)23(36)24-22(29)21-8-7-20(35-21)15-3-2-4-16(13-15)27(30)31/h2-8,13-14H,9-12H2,1H3,(H,24,29,36).

What are the key properties of N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 511.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 5043053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).