N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C31H30N6O6S — CID 43913813

About N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 43913813) has the molecular formula C31H30N6O6S and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 43913813
• Molecular Formula: C31H30N6O6S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.19
• IUPAC Name: N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H30N6O6S/c38-29(22-5-10-25(26(19-22)37(40)41)35-15-17-42-18-16-35)33-31(44)32-23-6-8-24(9-7-23)34-11-13-36(14-12-34)30(39)28-20-21-3-1-2-4-27(21)43-28/h1-10,19-20H,11-18H2,(H2,32,33,38,44)
• InChIKey: DXIVXJZEBWPQMO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 133.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 43913813) is N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is DXIVXJZEBWPQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O6S/c38-29(22-5-10-25(26(19-22)37(40)41)35-15-17-42-18-16-35)33-31(44)32-23-6-8-24(9-7-23)34-11-13-36(14-12-34)30(39)28-20-21-3-1-2-4-27(21)43-28/h1-10,19-20H,11-18H2,(H2,32,33,38,44).

What are the key properties of N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 614.68 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 43913813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).