(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

C14H17NO2S — CID 171950411

IUPAC(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cncc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C14H17NO2S/c1-9-4-11(8-15-7-9)14(16)10-5-12-2-3-13(6-10)18(12)17/h4,7-8,10,12-13H,2-3,5-6H2,1H3
InChIKeyBVELHWQXQMRENH-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.26
Rot. Bonds2

About (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone

(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171950411) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171950411
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCc1cncc(C(=O)C2CC3CCC(C2)S3=O)c1
InChIInChI=1S/C14H17NO2S/c1-9-4-11(8-15-7-9)14(16)10-5-12-2-3-13(6-10)18(12)17/h4,7-8,10,12-13H,2-3,5-6H2,1H3
InChIKeyBVELHWQXQMRENH-UHFFFAOYSA-N
XLogP2.26
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methylphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950874
(5-methyl-3-pyridinyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171950409
(5-methyl-3-pyridinyl)-(4-propan-2-ylcyclohexyl)methanone
CID 115374008
(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(4-tert-butylcyclohexyl)-(5-methyl-3-pyridinyl)methanone
CID 113297061
(6-methylpyrazin-2-yl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950643
(4-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950288
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
CID 171947825
5-(8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171944124
[3-(dimethylamino)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171946466
(5-methyl-3-pyridinyl)-pyrrolidin-2-ylmethanone
CID 116547444
(6-methyl-2-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171950338

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171950411) is (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is Cc1cncc(C(=O)C2CC3CCC(C2)S3=O)c1.
What is the InChIKey of (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is BVELHWQXQMRENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-4-11(8-15-7-9)14(16)10-5-12-2-3-13(6-10)18(12)17/h4,7-8,10,12-13H,2-3,5-6H2,1H3.
What are the key properties of (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone?
(5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 263.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-pyridinyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171950411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).