N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C29H26Cl2N4O2S — CID 17318215

About N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17318215) has the molecular formula C29H26Cl2N4O2S and a molecular weight of 565.53 g/mol. Its IUPAC name is N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 17318215
• Molecular Formula: C29H26Cl2N4O2S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 564.12
• IUPAC Name: N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C29H26Cl2N4O2S/c30-24-11-6-21(18-25(24)31)26-12-13-27(37-26)28(36)33-29(38)32-22-7-9-23(10-8-22)35-16-14-34(15-17-35)19-20-4-2-1-3-5-20/h1-13,18H,14-17,19H2,(H2,32,33,36,38)
• InChIKey: AIYVSXGIGWLQHO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 60.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	6.70
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 N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17318215) is N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is AIYVSXGIGWLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O2S/c30-24-11-6-21(18-25(24)31)26-12-13-27(37-26)28(36)33-29(38)32-22-7-9-23(10-8-22)35-16-14-34(15-17-35)19-20-4-2-1-3-5-20/h1-13,18H,14-17,19H2,(H2,32,33,36,38).

What are the key properties of N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17318215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).