1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H18FN5OS2 — CID 60549335

About 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 60549335) has the molecular formula C22H18FN5OS2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• PubChem CID: 60549335
• Molecular Formula: C22H18FN5OS2
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.09
• IUPAC Name: 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• SMILES: O=C(Nc1ccc(Sc2nncs2)cc1)c1nn(-c2ccc(F)cc2)c2c1CCCC2
• InChI: InChI=1S/C22H18FN5OS2/c23-14-5-9-16(10-6-14)28-19-4-2-1-3-18(19)20(27-28)21(29)25-15-7-11-17(12-8-15)31-22-26-24-13-30-22/h5-13H,1-4H2,(H,25,29)
• InChIKey: HTOJROQYTRSKMD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 60549335) is 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(Nc1ccc(Sc2nncs2)cc1)c1nn(-c2ccc(F)cc2)c2c1CCCC2.

What is the InChIKey of 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

The InChIKey is HTOJROQYTRSKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS2/c23-14-5-9-16(10-6-14)28-19-4-2-1-3-18(19)20(27-28)21(29)25-15-7-11-17(12-8-15)31-22-26-24-13-30-22/h5-13H,1-4H2,(H,25,29).

What are the key properties of 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?

1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 60549335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).