[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

C21H17FN4O2S2 — CID 71793103

IUPAC[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H17FN4O2S2/c22-15-7-2-1-6-14(15)20-24-23-19(30-20)13-5-3-9-26(12-13)21(27)16-11-17(28-25-16)18-8-4-10-29-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2
InChIKeyIAUMBGFQTWFVLO-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.08
Rot. Bonds4

About [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 71793103) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID71793103
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC Name[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C21H17FN4O2S2/c22-15-7-2-1-6-14(15)20-24-23-19(30-20)13-5-3-9-26(12-13)21(27)16-11-17(28-25-16)18-8-4-10-29-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2
InChIKeyIAUMBGFQTWFVLO-UHFFFAOYSA-N
XLogP5.08
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 71793103) is [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2cccs2)on1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is IAUMBGFQTWFVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c22-15-7-2-1-6-14(15)20-24-23-19(30-20)13-5-3-9-26(12-13)21(27)16-11-17(28-25-16)18-8-4-10-29-18/h1-2,4,6-8,10-11,13H,3,5,9,12H2.
What are the key properties of [3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 440.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 71793103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).