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

C21H18FN5O2S — CID 71780376

IUPAC[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H18FN5O2S/c22-15-7-2-1-6-14(15)20-26-25-19(30-20)13-5-3-9-27(12-13)21(28)17-11-16(23-24-17)18-8-4-10-29-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,23,24)
InChIKeyPQKGNBNYOISHOC-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.35
Rot. Bonds4

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

[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 71780376) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID71780376
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H18FN5O2S/c22-15-7-2-1-6-14(15)20-26-25-19(30-20)13-5-3-9-27(12-13)21(28)17-11-16(23-24-17)18-8-4-10-29-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,23,24)
InChIKeyPQKGNBNYOISHOC-UHFFFAOYSA-N
XLogP4.35
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone (CID 71780376) is [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone is O=C(c1cc(-c2ccco2)[nH]n1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is PQKGNBNYOISHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c22-15-7-2-1-6-14(15)20-26-25-19(30-20)13-5-3-9-27(12-13)21(28)17-11-16(23-24-17)18-8-4-10-29-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2,(H,23,24).
What are the key properties of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone?
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 423.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 71780376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).