2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H23BrClN3OS2 — CID 98625915

About 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 98625915) has the molecular formula C21H23BrClN3OS2 and a molecular weight of 512.93 g/mol. Its IUPAC name is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 98625915
• Molecular Formula: C21H23BrClN3OS2
• Molecular Weight: 512.93 g/mol
• Exact Mass: 511.02
• IUPAC Name: 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H23BrClN3OS2/c22-21-8-14-5-15(9-21)7-20(6-14,12-21)10-17(27)24-18-25-26-19(29-18)28-11-13-1-3-16(23)4-2-13/h1-4,14-15H,5-12H2,(H,24,25,27)/t14-,15-,20?,21?/m0/s1
• InChIKey: ILXBAORJXWVPAP-LDSOLPTJSA-N
• XLogP: 6.55
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 98625915) is 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is ILXBAORJXWVPAP-LDSOLPTJSA-N. The full InChI is InChI=1S/C21H23BrClN3OS2/c22-21-8-14-5-15(9-21)7-20(6-14,12-21)10-17(27)24-18-25-26-19(29-18)28-11-13-1-3-16(23)4-2-13/h1-4,14-15H,5-12H2,(H,24,25,27)/t14-,15-,20?,21?/m0/s1.

What are the key properties of 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 512.93 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,7S)-3-bromo-1-adamantyl]-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 98625915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).