(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone

C13H16N2OS — CID 139028527

IUPAC(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESC=C1CC2CCC(C1)N2C(=O)c1csc(C)n1
InChIInChI=1S/C13H16N2OS/c1-8-5-10-3-4-11(6-8)15(10)13(16)12-7-17-9(2)14-12/h7,10-11H,1,3-6H2,2H3
InChIKeyMHPWTMVULYACPT-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.77
Rot. Bonds1

About (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone

(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 139028527) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID139028527
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESC=C1CC2CCC(C1)N2C(=O)c1csc(C)n1
InChIInChI=1S/C13H16N2OS/c1-8-5-10-3-4-11(6-8)15(10)13(16)12-7-17-9(2)14-12/h7,10-11H,1,3-6H2,2H3
InChIKeyMHPWTMVULYACPT-UHFFFAOYSA-N
XLogP2.77
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

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(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
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(4-aminopiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
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1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
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(2-methyl-1,3-thiazol-4-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110465363
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56820453
(2-methyl-1,3-thiazol-4-yl)-[4-(oxan-4-yl)piperazin-1-yl]methanone
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2-cyclopropyl-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethanone
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[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95328917
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80707453
[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]-[(1S,5R)-3-methylidene-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 144814615
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 114801324

Frequently Asked Questions

What is the IUPAC name of (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone (CID 139028527) is (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone is C=C1CC2CCC(C1)N2C(=O)c1csc(C)n1.
What is the InChIKey of (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MHPWTMVULYACPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-5-10-3-4-11(6-8)15(10)13(16)12-7-17-9(2)14-12/h7,10-11H,1,3-6H2,2H3.
What are the key properties of (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
(3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 248.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylidene-8-azabicyclo[3.2.1]octan-8-yl)-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 139028527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).