5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one

C12H13N3O4S — CID 158485932

IUPAC5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one
SMILESCS(=O)(=O)N1C[C@H](c2nc(=O)[nH]o2)Cc2ccccc21
InChIInChI=1S/C12H13N3O4S/c1-20(17,18)15-7-9(11-13-12(16)14-19-11)6-8-4-2-3-5-10(8)15/h2-5,9H,6-7H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyPMORBRYYGHZNIV-SECBINFHSA-N
MW295.32 g/mol
LogP0.47
Rot. Bonds2

About 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one

5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one (PubChem CID 158485932) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Name5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one
PubChem CID158485932
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one
SMILESCS(=O)(=O)N1C[C@H](c2nc(=O)[nH]o2)Cc2ccccc21
InChIInChI=1S/C12H13N3O4S/c1-20(17,18)15-7-9(11-13-12(16)14-19-11)6-8-4-2-3-5-10(8)15/h2-5,9H,6-7H2,1H3,(H,14,16)/t9-/m1/s1
InChIKeyPMORBRYYGHZNIV-SECBINFHSA-N
XLogP0.47
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one?
The IUPAC name of 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one (CID 158485932) is 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one.
What is the SMILES notation for 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one?
The canonical SMILES for 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one is CS(=O)(=O)N1C[C@H](c2nc(=O)[nH]o2)Cc2ccccc21.
What is the InChIKey of 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one?
The InChIKey is PMORBRYYGHZNIV-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-20(17,18)15-7-9(11-13-12(16)14-19-11)6-8-4-2-3-5-10(8)15/h2-5,9H,6-7H2,1H3,(H,14,16)/t9-/m1/s1.
What are the key properties of 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one?
5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one has a molecular weight of 295.32 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-methylsulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 158485932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).