5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

C30H26Cl2N4O3S — CID 17317855

About 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide

5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17317855) has the molecular formula C30H26Cl2N4O3S and a molecular weight of 593.54 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17317855
• Molecular Formula: C30H26Cl2N4O3S
• Molecular Weight: 593.54 g/mol
• Exact Mass: 592.11
• IUPAC Name: 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1
• InChI: InChI=1S/C30H26Cl2N4O3S/c1-19-4-2-3-5-23(19)29(38)36-16-14-35(15-17-36)22-9-7-21(8-10-22)33-30(40)34-28(37)27-13-12-26(39-27)24-11-6-20(31)18-25(24)32/h2-13,18H,14-17H2,1H3,(H2,33,34,37,40)
• InChIKey: XIEOSYXUCCQTGU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.54
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 17317855) is 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4Cl)o3)cc2)CC1.

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

The InChIKey is XIEOSYXUCCQTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O3S/c1-19-4-2-3-5-23(19)29(38)36-16-14-35(15-17-36)22-9-7-21(8-10-22)33-30(40)34-28(37)27-13-12-26(39-27)24-11-6-20(31)18-25(24)32/h2-13,18H,14-17H2,1H3,(H2,33,34,37,40).

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

5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 593.54 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17317855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).