3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

C17H20N2O3S — CID 90615899

IUPAC3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H20N2O3S/c1-23-13-8-11-6-7-12(9-13)19(11)16(20)10-18-14-4-2-3-5-15(14)22-17(18)21/h2-5,11-13H,6-10H2,1H3
InChIKeyPAPLMUPQLNRGCN-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.48
Rot. Bonds3

About 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 90615899) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID90615899
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCSC1CC2CCC(C1)N2C(=O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C17H20N2O3S/c1-23-13-8-11-6-7-12(9-13)19(11)16(20)10-18-14-4-2-3-5-15(14)22-17(18)21/h2-5,11-13H,6-10H2,1H3
InChIKeyPAPLMUPQLNRGCN-UHFFFAOYSA-N
XLogP2.48
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-oxo-2-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-1,3-benzoxazol-2-one
CID 121195352
3-[2-oxo-2-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-1,3-benzoxazol-2-one
CID 121186399
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[2-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 146039773
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 79029576
3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2088423
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
3-[2-oxo-2-[(1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]-1,3-benzoxazol-2-one
CID 95985359
3-cyclopropyl-1-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 126852915
1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-phenoxyethanone
CID 90615849
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 52907105

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one (CID 90615899) is 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is CSC1CC2CCC(C1)N2C(=O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is PAPLMUPQLNRGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-23-13-8-11-6-7-12(9-13)19(11)16(20)10-18-14-4-2-3-5-15(14)22-17(18)21/h2-5,11-13H,6-10H2,1H3.
What are the key properties of 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 332.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 90615899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).