[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone

C22H20FN3O4 — CID 17096062

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H20FN3O4/c23-17-4-2-16(3-5-17)18-12-21(30-24-18)22(27)26-9-7-25(8-10-26)13-15-1-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2
InChIKeyQMNSVICCFZQMIV-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.17
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 17096062) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
PubChem CID17096062
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H20FN3O4/c23-17-4-2-16(3-5-17)18-12-21(30-24-18)22(27)26-9-7-25(8-10-26)13-15-1-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2
InChIKeyQMNSVICCFZQMIV-UHFFFAOYSA-N
XLogP3.17
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone with MolForge

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38431752
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19575669
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[[(R)-(4-fluorophenyl)sulfinyl]methyl]furan-2-yl]methanone
CID 92687517
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17460963
[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38429477
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 2474731
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-thiazol-5-yl)methanone
CID 110692139
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone (CID 17096062) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is QMNSVICCFZQMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c23-17-4-2-16(3-5-17)18-12-21(30-24-18)22(27)26-9-7-25(8-10-26)13-15-1-6-19-20(11-15)29-14-28-19/h1-6,11-12H,7-10,13-14H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 409.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 17096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).