2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

C15H18N2OS — CID 129091785

IUPAC2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCc1nc(C#CC23CC2CN(C(=O)C(C)C)C3)cs1
InChIInChI=1S/C15H18N2OS/c1-10(2)14(18)17-7-12-6-15(12,9-17)5-4-13-8-19-11(3)16-13/h8,10,12H,6-7,9H2,1-3H3
InChIKeyRWCNOTNVDWUPDK-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.31
Rot. Bonds1

About 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one

2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (PubChem CID 129091785) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
PubChem CID129091785
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCc1nc(C#CC23CC2CN(C(=O)C(C)C)C3)cs1
InChIInChI=1S/C15H18N2OS/c1-10(2)14(18)17-7-12-6-15(12,9-17)5-4-13-8-19-11(3)16-13/h8,10,12H,6-7,9H2,1-3H3
InChIKeyRWCNOTNVDWUPDK-UHFFFAOYSA-N
XLogP2.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 129091768
1-[1-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
CID 129091788
1-Cyclopropanecarbonyl-3-(4-ethyl-1,3-thiazol-2-YL)piperidine
CID 53016842
1-[3-(4-Ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 53016855
1-[3-(4-Methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one
CID 71687227
3-Cyclopropyl-3-methyl-1-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-one
CID 132299672
(2-Methyl-2-propan-2-ylcyclopropyl)-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 132299680
Cyclopropyl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 53016832
Cyclopropyl-[3-(4-propan-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 53016850
1-[4-(4-Ethynyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 58181372
Tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 129091750
2-Iodo-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
CID 135370432

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (CID 129091785) is 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is Cc1nc(C#CC23CC2CN(C(=O)C(C)C)C3)cs1.
What is the InChIKey of 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The InChIKey is RWCNOTNVDWUPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-10(2)14(18)17-7-12-6-15(12,9-17)5-4-13-8-19-11(3)16-13/h8,10,12H,6-7,9H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one has a molecular weight of 274.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is sourced from PubChem (CID 129091785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).