2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide

C27H28ClN3O2S — CID 3996766

About 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide

2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide (PubChem CID 3996766) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
• PubChem CID: 3996766
• Molecular Formula: C27H28ClN3O2S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
• SMILES: Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)c3)oc2c1
• InChI: InChI=1S/C27H28ClN3O2S/c1-15-2-5-21-23(6-15)33-25(29-21)19-3-4-20(28)22(10-19)30-26(34)31-24(32)14-27-11-16-7-17(12-27)9-18(8-16)13-27/h2-6,10,16-18H,7-9,11-14H2,1H3,(H2,30,31,32,34)
• InChIKey: PFLBHYKENASAGG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide (CID 3996766) is 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)c3)oc2c1.

What is the InChIKey of 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?

The InChIKey is PFLBHYKENASAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-15-2-5-21-23(6-15)33-25(29-21)19-3-4-20(28)22(10-19)30-26(34)31-24(32)14-27-11-16-7-17(12-27)9-18(8-16)13-27/h2-6,10,16-18H,7-9,11-14H2,1H3,(H2,30,31,32,34).

What are the key properties of 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?

2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 494.06 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3996766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).