2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide

C28H34N4O3S — CID 17116254

About 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide

2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide (PubChem CID 17116254) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
• PubChem CID: 17116254
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
• InChI: InChI=1S/C28H34N4O3S/c33-25(18-28-15-19-12-20(16-28)14-21(13-19)17-28)30-27(36)29-22-3-5-23(6-4-22)31-7-9-32(10-8-31)26(34)24-2-1-11-35-24/h1-6,11,19-21H,7-10,12-18H2,(H2,29,30,33,36)
• InChIKey: NKLSOMXFLWOYTR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.66
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 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide (CID 17116254) is 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1.

What is the InChIKey of 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide?

The InChIKey is NKLSOMXFLWOYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c33-25(18-28-15-19-12-20(16-28)14-21(13-19)17-28)30-27(36)29-22-3-5-23(6-4-22)31-7-9-32(10-8-31)26(34)24-2-1-11-35-24/h1-6,11,19-21H,7-10,12-18H2,(H2,29,30,33,36).

What are the key properties of 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide?

2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide has a molecular weight of 506.67 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 17116254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).