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

C18H18FN5O4S — CID 55626885

IUPAC5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(F)cc2)nn1CN1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C18H18FN5O4S/c19-15-5-3-14(4-6-15)17-21-24(18(25)28-17)13-22-8-10-23(11-9-22)29(26,27)16-2-1-7-20-12-16/h1-7,12H,8-11,13H2
InChIKeyBCMARGDGADCNLO-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.00
Rot. Bonds5

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

5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 55626885) has the molecular formula C18H18FN5O4S and a molecular weight of 419.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID55626885
Molecular FormulaC18H18FN5O4S
Molecular Weight419.44 g/mol
Exact Mass419.11
IUPAC Name5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(F)cc2)nn1CN1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C18H18FN5O4S/c19-15-5-3-14(4-6-15)17-21-24(18(25)28-17)13-22-8-10-23(11-9-22)29(26,27)16-2-1-7-20-12-16/h1-7,12H,8-11,13H2
InChIKeyBCMARGDGADCNLO-UHFFFAOYSA-N
XLogP1.00
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 55626885) is 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc(F)cc2)nn1CN1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is BCMARGDGADCNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4S/c19-15-5-3-14(4-6-15)17-21-24(18(25)28-17)13-22-8-10-23(11-9-22)29(26,27)16-2-1-7-20-12-16/h1-7,12H,8-11,13H2.
What are the key properties of 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 419.44 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 55626885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).