3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

C17H20N2O3S — CID 25482236

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESCSC[C@H](C)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C17H20N2O3S/c1-11(9-23-2)19-6-5-14-13(8-19)17(18-22-14)12-3-4-15-16(7-12)21-10-20-15/h3-4,7,11H,5-6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyGAINHCCEARAJRU-NSHDSACASA-N
MW332.43 g/mol
LogP3.18
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 25482236) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
PubChem CID25482236
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESCSC[C@H](C)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1
InChIInChI=1S/C17H20N2O3S/c1-11(9-23-2)19-6-5-14-13(8-19)17(18-22-14)12-3-4-15-16(7-12)21-10-20-15/h3-4,7,11H,5-6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyGAINHCCEARAJRU-NSHDSACASA-N
XLogP3.18
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(1-methylsulfanylpropan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 45205012
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 42511567
1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-4-methylpentane-1,2-dione
CID 25374169
3-(1,3-benzodioxol-5-yl)-5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 56743474
1-[3-(1,3-benzodioxol-5-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95201624
1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylsulfanylethanone
CID 29151035
3-phenyl-5-(1-pyridin-3-ylpropan-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 45239587
(2R)-N,N-dimethyl-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
CID 95201830
6-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,2]oxazolo[4,5-d]azepine;ethane
CID 154685671
5-(1,3-benzodioxol-4-ylmethyl)-3-(3-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 29022737
(2R)-1-[3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-hydroxypropan-1-one
CID 95227255
(2R)-N-methyl-2-[3-(4-phenylphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propanamide
CID 95394249

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (CID 25482236) is 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is CSC[C@H](C)N1CCc2onc(-c3ccc4c(c3)OCO4)c2C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is GAINHCCEARAJRU-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(9-23-2)19-6-5-14-13(8-19)17(18-22-14)12-3-4-15-16(7-12)21-10-20-15/h3-4,7,11H,5-6,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 332.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[(2S)-1-methylsulfanylpropan-2-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 25482236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).