1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C18H22Cl2N4OS2 — CID 100729276

About 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100729276) has the molecular formula C18H22Cl2N4OS2 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
• PubChem CID: 100729276
• Molecular Formula: C18H22Cl2N4OS2
• Molecular Weight: 445.44 g/mol
• Exact Mass: 444.06
• IUPAC Name: 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
• SMILES: CCCSc1nnc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)s1
• InChI: InChI=1S/C18H22Cl2N4OS2/c1-2-10-26-18-23-22-17(27-18)21-16(25)12-6-8-24(9-7-12)11-13-14(19)4-3-5-15(13)20/h3-5,12H,2,6-11H2,1H3,(H,21,22,25)
• InChIKey: WUBBAQWCAZBCON-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100729276) is 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCCSc1nnc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)s1.

What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

The InChIKey is WUBBAQWCAZBCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N4OS2/c1-2-10-26-18-23-22-17(27-18)21-16(25)12-6-8-24(9-7-12)11-13-14(19)4-3-5-15(13)20/h3-5,12H,2,6-11H2,1H3,(H,21,22,25).

What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?

1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100729276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).