N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

C21H21BrN4O3S3 — CID 4611534

About N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 4611534) has the molecular formula C21H21BrN4O3S3 and a molecular weight of 553.53 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• PubChem CID: 4611534
• Molecular Formula: C21H21BrN4O3S3
• Molecular Weight: 553.53 g/mol
• Exact Mass: 552.00
• IUPAC Name: N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
• SMILES: O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C21H21BrN4O3S3/c22-17-8-4-15(5-9-17)14-30-21-25-24-20(31-21)23-19(27)16-6-10-18(11-7-16)32(28,29)26-12-2-1-3-13-26/h4-11H,1-3,12-14H2,(H,23,24,27)
• InChIKey: LLMVALSIIHCZCG-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide?

The IUPAC name of N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 4611534) is N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide.

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

The canonical SMILES for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.

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

The InChIKey is LLMVALSIIHCZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3S3/c22-17-8-4-15(5-9-17)14-30-21-25-24-20(31-21)23-19(27)16-6-10-18(11-7-16)32(28,29)26-12-2-1-3-13-26/h4-11H,1-3,12-14H2,(H,23,24,27).

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

N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 553.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4611534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).