(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide

C27H28ClN3O2S — CID 23099437

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 23099437) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 23099437
• Molecular Formula: C27H28ClN3O2S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.16
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCC(C)CC3)o2)cc1Cl
• InChI: InChI=1S/C27H28ClN3O2S/c1-18-13-15-31(16-14-18)24-6-4-3-5-23(24)29-27(34)30-26(32)12-10-21-9-11-25(33-21)20-8-7-19(2)22(28)17-20/h3-12,17-18H,13-16H2,1-2H3,(H2,29,30,32,34)/b12-10+
• InChIKey: ZHGQTOGUERPMCM-ZRDIBKRKSA-N
• XLogP: 6.67
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide (CID 23099437) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccccc3N3CCC(C)CC3)o2)cc1Cl.

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

The InChIKey is ZHGQTOGUERPMCM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-18-13-15-31(16-14-18)24-6-4-3-5-23(24)29-27(34)30-26(32)12-10-21-9-11-25(33-21)20-8-7-19(2)22(28)17-20/h3-12,17-18H,13-16H2,1-2H3,(H2,29,30,32,34)/b12-10+.

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 494.06 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 23099437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).