[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone

C21H25N3O5 — CID 56775840

IUPAC[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1)N1CCCCC1
InChIInChI=1S/C21H25N3O5/c25-20(24-6-2-1-3-7-24)19-9-16(23-29-19)10-21(12-26-13-21)22-11-15-4-5-17-18(8-15)28-14-27-17/h4-5,8-9,22H,1-3,6-7,10-14H2
InChIKeyIMJIADSUJZHKAU-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.13
Rot. Bonds6

About [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone

[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 56775840) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
PubChem CID56775840
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1)N1CCCCC1
InChIInChI=1S/C21H25N3O5/c25-20(24-6-2-1-3-7-24)19-9-16(23-29-19)10-21(12-26-13-21)22-11-15-4-5-17-18(8-15)28-14-27-17/h4-5,8-9,22H,1-3,6-7,10-14H2
InChIKeyIMJIADSUJZHKAU-UHFFFAOYSA-N
XLogP2.13
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol
CID 138990899
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249928
[3-(1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]-thiomorpholin-4-ylmethanone
CID 29254012
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]methanone
CID 109157408
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
[4-(1,3-benzodioxol-5-ylmethylamino)-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 53333981
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 17096062
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
5-[2-(azepane-1-carbonyl)phenyl]-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 53122961

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone (CID 56775840) is [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone is O=C(c1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1)N1CCCCC1.
What is the InChIKey of [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is IMJIADSUJZHKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-20(24-6-2-1-3-7-24)19-9-16(23-29-19)10-21(12-26-13-21)22-11-15-4-5-17-18(8-15)28-14-27-17/h4-5,8-9,22H,1-3,6-7,10-14H2.
What are the key properties of [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone?
[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 399.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 56775840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).