N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

C29H26FN5O4S — CID 17318182

About N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 17318182) has the molecular formula C29H26FN5O4S and a molecular weight of 559.62 g/mol. Its IUPAC name is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17318182
• Molecular Formula: C29H26FN5O4S
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.17
• IUPAC Name: N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C29H26FN5O4S/c30-25-7-2-1-4-21(25)19-33-14-16-34(17-15-33)23-10-8-22(9-11-23)31-29(40)32-28(36)27-13-12-26(39-27)20-5-3-6-24(18-20)35(37)38/h1-13,18H,14-17,19H2,(H2,31,32,36,40)
• InChIKey: JKJOIPZETKMOMH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 103.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 17318182) is N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The InChIKey is JKJOIPZETKMOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O4S/c30-25-7-2-1-4-21(25)19-33-14-16-34(17-15-33)23-10-8-22(9-11-23)31-29(40)32-28(36)27-13-12-26(39-27)20-5-3-6-24(18-20)35(37)38/h1-13,18H,14-17,19H2,(H2,31,32,36,40).

What are the key properties of N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide?

N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 559.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17318182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).