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

C30H26ClN5O5S — CID 3906936

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

N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 3906936) has the molecular formula C30H26ClN5O5S and a molecular weight of 604.09 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 3906936
• Molecular Formula: C30H26ClN5O5S
• Molecular Weight: 604.09 g/mol
• Exact Mass: 603.13
• IUPAC Name: N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1
• InChI: InChI=1S/C30H26ClN5O5S/c1-19-6-2-3-7-21(19)29(38)35-16-14-34(15-17-35)25-11-10-20(18-23(25)31)32-30(42)33-28(37)27-13-12-26(41-27)22-8-4-5-9-24(22)36(39)40/h2-13,18H,14-17H2,1H3,(H2,32,33,37,42)
• InChIKey: KUGMABURXQSBPN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 120.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.09
LogP ≤ 5	5.91
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-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 3906936) is N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2Cl)CC1.

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

The InChIKey is KUGMABURXQSBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O5S/c1-19-6-2-3-7-21(19)29(38)35-16-14-34(15-17-35)25-11-10-20(18-23(25)31)32-30(42)33-28(37)27-13-12-26(41-27)22-8-4-5-9-24(22)36(39)40/h2-13,18H,14-17H2,1H3,(H2,32,33,37,42).

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

N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 604.09 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 3906936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).