[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone

C21H19N3O4 — CID 146230021

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C21H19N3O4/c25-21(24-9-5-15(6-10-24)14-3-7-22-8-4-14)17-12-19(28-23-17)16-1-2-18-20(11-16)27-13-26-18/h1-4,7-8,11-12,15H,5-6,9-10,13H2
InChIKeyBQDNBIUUBCDAFW-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.49
Rot. Bonds3

About [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone (PubChem CID 146230021) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
PubChem CID146230021
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C21H19N3O4/c25-21(24-9-5-15(6-10-24)14-3-7-22-8-4-14)17-12-19(28-23-17)16-1-2-18-20(11-16)27-13-26-18/h1-4,7-8,11-12,15H,5-6,9-10,13H2
InChIKeyBQDNBIUUBCDAFW-UHFFFAOYSA-N
XLogP3.49
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone
CID 153446459
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(3,4-difluorophenyl)piperidin-1-yl]methanone
CID 146230214
5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane
CID 161344090
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 50925893
[4-(ethylaminomethyl)piperidin-1-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 119648082
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(3-phenylmorpholin-4-yl)methanone
CID 146229731
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 119639120
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51694751
1-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperidine-4-carboxamide
CID 90504580
N-methyl-3-[3-(4-phenylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]benzamide
CID 146230148

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone (CID 146230021) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCC(c2ccncc2)CC1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
The InChIKey is BQDNBIUUBCDAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-21(24-9-5-15(6-10-24)14-3-7-22-8-4-14)17-12-19(28-23-17)16-1-2-18-20(11-16)27-13-26-18/h1-4,7-8,11-12,15H,5-6,9-10,13H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone has a molecular weight of 377.40 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 146230021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).