[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone

C23H22N2O5 — CID 45204572

IUPAC[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
SMILESO=C(c1coc(COc2ccc3c(c2)OCO3)n1)N1CCCC(c2ccccc2)C1
InChIInChI=1S/C23H22N2O5/c26-23(25-10-4-7-17(12-25)16-5-2-1-3-6-16)19-13-28-22(24-19)14-27-18-8-9-20-21(11-18)30-15-29-20/h1-3,5-6,8-9,11,13,17H,4,7,10,12,14-15H2
InChIKeyWPFBJWRLCSAQCY-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.00
Rot. Bonds5

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

[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone (PubChem CID 45204572) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
PubChem CID45204572
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone
SMILESO=C(c1coc(COc2ccc3c(c2)OCO3)n1)N1CCCC(c2ccccc2)C1
InChIInChI=1S/C23H22N2O5/c26-23(25-10-4-7-17(12-25)16-5-2-1-3-6-16)19-13-28-22(24-19)14-27-18-8-9-20-21(11-18)30-15-29-20/h1-3,5-6,8-9,11,13,17H,4,7,10,12,14-15H2
InChIKeyWPFBJWRLCSAQCY-UHFFFAOYSA-N
XLogP4.00
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 95226335
[2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 42300285
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-[(3S)-3-ethyl-4-methylpiperazin-1-yl]methanone
CID 97146184
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56713168
[2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 45229409
(2S)-1-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-N-ethylpyrrolidine-2-carboxamide
CID 72863659
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dimethyl-1,3-oxazole-4-carboxamide
CID 42460835
2-(1,3-benzodioxol-5-yloxymethyl)-N-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 25372022
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 95214399
1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 56707588
(3S)-4-[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carbonyl]-3-ethylpiperazin-2-one
CID 97153374
2-(1,3-benzodioxol-5-yloxymethyl)-N,N-dipropyl-1,3-oxazole-4-carboxamide
CID 72923758

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone (CID 45204572) is [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone is O=C(c1coc(COc2ccc3c(c2)OCO3)n1)N1CCCC(c2ccccc2)C1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone?
The InChIKey is WPFBJWRLCSAQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c26-23(25-10-4-7-17(12-25)16-5-2-1-3-6-16)19-13-28-22(24-19)14-27-18-8-9-20-21(11-18)30-15-29-20/h1-3,5-6,8-9,11,13,17H,4,7,10,12,14-15H2.
What are the key properties of [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone?
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone has a molecular weight of 406.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(3-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 45204572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).