N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide

C22H23BrN4O3S3 — CID 100685419

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide (PubChem CID 100685419) has the molecular formula C22H23BrN4O3S3 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
• PubChem CID: 100685419
• Molecular Formula: C22H23BrN4O3S3
• Molecular Weight: 567.56 g/mol
• Exact Mass: 566.01
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
• SMILES: O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
• InChI: InChI=1S/C22H23BrN4O3S3/c23-19-8-4-7-17(13-19)15-33(29,30)27-11-9-18(10-12-27)20(28)24-21-25-26-22(32-21)31-14-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,24,25,28)
• InChIKey: LIJZJVGTBBMZFF-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.56
LogP ≤ 5	4.77
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide (CID 100685419) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?

The InChIKey is LIJZJVGTBBMZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3S3/c23-19-8-4-7-17(13-19)15-33(29,30)27-11-9-18(10-12-27)20(28)24-21-25-26-22(32-21)31-14-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,24,25,28).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide has a molecular weight of 567.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 100685419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).