[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

C24H20FN5O3S — CID 90491148

About [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (PubChem CID 90491148) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 90491148
• Molecular Formula: C24H20FN5O3S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.13
• IUPAC Name: [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
• InChI: InChI=1S/C24H20FN5O3S/c25-17-6-2-1-5-16(17)23-29-28-22(34-23)15-4-3-9-30(12-15)24(31)19-11-18(26-27-19)14-7-8-20-21(10-14)33-13-32-20/h1-2,5-8,10-11,15H,3-4,9,12-13H2,(H,26,27)
• InChIKey: JPHLDYYFGMBKGL-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone (CID 90491148) is [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.

What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?

The InChIKey is JPHLDYYFGMBKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c25-17-6-2-1-5-16(17)23-29-28-22(34-23)15-4-3-9-30(12-15)24(31)19-11-18(26-27-19)14-7-8-20-21(10-14)33-13-32-20/h1-2,5-8,10-11,15H,3-4,9,12-13H2,(H,26,27).

What are the key properties of [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone?

[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 477.52 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 90491148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).