N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide

C22H19ClFN5O2S2 — CID 121061946

About N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide (PubChem CID 121061946) has the molecular formula C22H19ClFN5O2S2 and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide
• PubChem CID: 121061946
• Molecular Formula: C22H19ClFN5O2S2
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.07
• IUPAC Name: N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide
• SMILES: CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C22H19ClFN5O2S2/c1-2-11-31-18-12-29(17-9-7-16(24)8-10-17)28-19(18)20(30)25-21-26-27-22(33-21)32-13-14-3-5-15(23)6-4-14/h3-10,12H,2,11,13H2,1H3,(H,25,26,30)
• InChIKey: PYSIOGNDUBIYAH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide?

The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide (CID 121061946) is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide?

The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide is CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide?

The InChIKey is PYSIOGNDUBIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S2/c1-2-11-31-18-12-29(17-9-7-16(24)8-10-17)28-19(18)20(30)25-21-26-27-22(33-21)32-13-14-3-5-15(23)6-4-14/h3-10,12H,2,11,13H2,1H3,(H,25,26,30).

What are the key properties of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide?

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(4-fluorophenyl)-4-propoxypyrazole-3-carboxamide is sourced from PubChem (CID 121061946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).