3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole

C16H18N2O3 — CID 92571981

IUPAC3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole
SMILESc1cc2c(cc1-c1cc([C@@H]3CCCCCN3)no1)OCO2
InChIInChI=1S/C16H18N2O3/c1-2-4-12(17-7-3-1)13-9-15(21-18-13)11-5-6-14-16(8-11)20-10-19-14/h5-6,8-9,12,17H,1-4,7,10H2/t12-/m0/s1
InChIKeyDRZXMKVBTJXTMR-LBPRGKRZSA-N
MW286.33 g/mol
LogP3.28
Rot. Bonds2

About 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole

3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole (PubChem CID 92571981) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole
PubChem CID92571981
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole
SMILESc1cc2c(cc1-c1cc([C@@H]3CCCCCN3)no1)OCO2
InChIInChI=1S/C16H18N2O3/c1-2-4-12(17-7-3-1)13-9-15(21-18-13)11-5-6-14-16(8-11)20-10-19-14/h5-6,8-9,12,17H,1-4,7,10H2/t12-/m0/s1
InChIKeyDRZXMKVBTJXTMR-LBPRGKRZSA-N
XLogP3.28
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-3-piperidin-2-yl-1,2-oxazole
CID 46785780
4-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-thiazole
CID 62541943
3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole
CID 46785763
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-pyrrolidin-1-ylsulfonylazepan-2-yl]-1,2-oxazole
CID 92571987
3-(azepan-2-yl)-5-propan-2-yl-1,2-oxazole
CID 46785750
5-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 92577440
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
2-[[2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-5-methoxyphenol
CID 110219940
2-[3-[(2R)-piperidin-2-yl]-1,2-oxazol-5-yl]ethanol
CID 92615014
1-(1,3-benzodioxol-5-yl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941461
5-(2-methoxyphenyl)-3-pyrrolidin-2-yl-1,2-oxazole
CID 46785770

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole?
The IUPAC name of 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole (CID 92571981) is 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole.
What is the SMILES notation for 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole?
The canonical SMILES for 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole is c1cc2c(cc1-c1cc([C@@H]3CCCCCN3)no1)OCO2.
What is the InChIKey of 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole?
The InChIKey is DRZXMKVBTJXTMR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-4-12(17-7-3-1)13-9-15(21-18-13)11-5-6-14-16(8-11)20-10-19-14/h5-6,8-9,12,17H,1-4,7,10H2/t12-/m0/s1.
What are the key properties of 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole?
3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole has a molecular weight of 286.33 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-azepan-2-yl]-5-(1,3-benzodioxol-5-yl)-1,2-oxazole is sourced from PubChem (CID 92571981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).