(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C31H26Cl2N4O3S — CID 17317402

About (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17317402) has the molecular formula C31H26Cl2N4O3S and a molecular weight of 605.55 g/mol. Its IUPAC name is (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17317402
• Molecular Formula: C31H26Cl2N4O3S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 604.11
• IUPAC Name: (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C31H26Cl2N4O3S/c32-22-6-13-26(27(33)20-22)28-14-11-25(40-28)12-15-29(38)35-31(41)34-23-7-9-24(10-8-23)36-16-18-37(19-17-36)30(39)21-4-2-1-3-5-21/h1-15,20H,16-19H2,(H2,34,35,38,41)/b15-12+
• InChIKey: SOMKBBDMLDNMOC-NTCAYCPXSA-N
• XLogP: 6.74
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	6.74
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17317402) is (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1.

What is the InChIKey of (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is SOMKBBDMLDNMOC-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3S/c32-22-6-13-26(27(33)20-22)28-14-11-25(40-28)12-15-29(38)35-31(41)34-23-7-9-24(10-8-23)36-16-18-37(19-17-36)30(39)21-4-2-1-3-5-21/h1-15,20H,16-19H2,(H2,34,35,38,41)/b15-12+.

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

(E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 605.55 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17317402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).