3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C15H13BrFN3O2S — CID 17460962

IUPAC3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(Br)s1)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C15H13BrFN3O2S/c1-19(8-12-6-7-13(16)23-12)9-20-15(21)22-14(18-20)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3
InChIKeyWATIHIMTTVQTDO-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.56
Rot. Bonds5

About 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 17460962) has the molecular formula C15H13BrFN3O2S and a molecular weight of 398.26 g/mol. Its IUPAC name is 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID17460962
Molecular FormulaC15H13BrFN3O2S
Molecular Weight398.26 g/mol
Exact Mass396.99
IUPAC Name3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESCN(Cc1ccc(Br)s1)Cn1nc(-c2ccc(F)cc2)oc1=O
InChIInChI=1S/C15H13BrFN3O2S/c1-19(8-12-6-7-13(16)23-12)9-20-15(21)22-14(18-20)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3
InChIKeyWATIHIMTTVQTDO-UHFFFAOYSA-N
XLogP3.56
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 17460962) is 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is CN(Cc1ccc(Br)s1)Cn1nc(-c2ccc(F)cc2)oc1=O.
What is the InChIKey of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is WATIHIMTTVQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3O2S/c1-19(8-12-6-7-13(16)23-12)9-20-15(21)22-14(18-20)10-2-4-11(17)5-3-10/h2-7H,8-9H2,1H3.
What are the key properties of 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 398.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 17460962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).