2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C19H18BrN3OS2 — CID 17320539

About 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 17320539) has the molecular formula C19H18BrN3OS2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 17320539
• Molecular Formula: C19H18BrN3OS2
• Molecular Weight: 448.41 g/mol
• Exact Mass: 447.01
• IUPAC Name: 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccc(Br)cc1)Nc1nnc(SCCCc2ccccc2)s1
• InChI: InChI=1S/C19H18BrN3OS2/c20-16-10-8-15(9-11-16)13-17(24)21-18-22-23-19(26-18)25-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,22,24)
• InChIKey: XTFGFHUZRPSJPY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.41
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 17320539) is 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(Br)cc1)Nc1nnc(SCCCc2ccccc2)s1.

What is the InChIKey of 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is XTFGFHUZRPSJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3OS2/c20-16-10-8-15(9-11-16)13-17(24)21-18-22-23-19(26-18)25-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,22,24).

What are the key properties of 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 448.41 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 17320539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).