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

C27H29N5O5S — CID 17334534

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

N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17334534) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17334534
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
• InChI: InChI=1S/C27H29N5O5S/c1-18(2)17-25(33)31-15-13-30(14-16-31)20-9-7-19(8-10-20)28-27(38)29-26(34)24-12-11-23(37-24)21-5-3-4-6-22(21)32(35)36/h3-12,18H,13-17H2,1-2H3,(H2,28,29,34,38)
• InChIKey: CSLHBJIOPDVTQL-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 120.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	4.68
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-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17334534) is N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1.

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

The InChIKey is CSLHBJIOPDVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-18(2)17-25(33)31-15-13-30(14-16-31)20-9-7-19(8-10-20)28-27(38)29-26(34)24-12-11-23(37-24)21-5-3-4-6-22(21)32(35)36/h3-12,18H,13-17H2,1-2H3,(H2,28,29,34,38).

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

N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17334534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).