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

C15H18N2OS — CID 155759109

IUPAC1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CC2(C#Cc2csc(C)n2)C1C
InChIInChI=1S/C15H18N2OS/c1-4-14(18)17-8-12-7-15(12,10(17)2)6-5-13-9-19-11(3)16-13/h9-10,12H,4,7-8H2,1-3H3
InChIKeySIMLCLKKPOZGER-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.45
Rot. Bonds1

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

1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (PubChem CID 155759109) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
PubChem CID155759109
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
SMILESCCC(=O)N1CC2CC2(C#Cc2csc(C)n2)C1C
InChIInChI=1S/C15H18N2OS/c1-4-14(18)17-8-12-7-15(12,10(17)2)6-5-13-9-19-11(3)16-13/h9-10,12H,4,7-8H2,1-3H3
InChIKeySIMLCLKKPOZGER-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-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 1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one (CID 155759109) is 1-[2-methyl-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 1-[2-methyl-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 1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one is CCC(=O)N1CC2CC2(C#Cc2csc(C)n2)C1C.
What is the InChIKey of 1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
The InChIKey is SIMLCLKKPOZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-4-14(18)17-8-12-7-15(12,10(17)2)6-5-13-9-19-11(3)16-13/h9-10,12H,4,7-8H2,1-3H3.
What are the key properties of 1-[2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one?
1-[2-methyl-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 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-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 155759109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).