5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

C13H14BrN3O3S — CID 136548886

IUPAC5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1sc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)cc1Br
InChIInChI=1S/C13H14BrN3O3S/c1-7-9(14)6-10(21-7)12(18)17-4-2-8(3-5-17)11-15-16-13(19)20-11/h6,8H,2-5H2,1H3,(H,16,19)
InChIKeyPDBOPZMYYCRKIM-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.52
Rot. Bonds2

About 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 136548886) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID136548886
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1sc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)cc1Br
InChIInChI=1S/C13H14BrN3O3S/c1-7-9(14)6-10(21-7)12(18)17-4-2-8(3-5-17)11-15-16-13(19)20-11/h6,8H,2-5H2,1H3,(H,16,19)
InChIKeyPDBOPZMYYCRKIM-UHFFFAOYSA-N
XLogP2.52
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 136548886) is 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is Cc1sc(C(=O)N2CCC(c3n[nH]c(=O)o3)CC2)cc1Br.
What is the InChIKey of 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is PDBOPZMYYCRKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-7-9(14)6-10(21-7)12(18)17-4-2-8(3-5-17)11-15-16-13(19)20-11/h6,8H,2-5H2,1H3,(H,16,19).
What are the key properties of 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 372.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-5-methylthiophene-2-carbonyl)piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 136548886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).