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

C16H20N2OS — CID 129091768

IUPAC2,2-dimethyl-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)C)C3)cs1
InChIInChI=1S/C16H20N2OS/c1-11-17-13(9-20-11)5-6-16-7-12(16)8-18(10-16)14(19)15(2,3)4/h9,12H,7-8,10H2,1-4H3
InChIKeySDXHWDHDPNOTOM-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.70
Rot. Bonds

About 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

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 (PubChem CID 129091768) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-dimethyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
PubChem CID129091768
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2,2-dimethyl-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)C)C3)cs1
InChIInChI=1S/C16H20N2OS/c1-11-17-13(9-20-11)5-6-16-7-12(16)8-18(10-16)14(19)15(2,3)4/h9,12H,7-8,10H2,1-4H3
InChIKeySDXHWDHDPNOTOM-UHFFFAOYSA-N
XLogP2.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.70
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C#CC23CC2CN(C(=O)C(C)(C)C)C3)cs1.
What is the InChIKey of 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?
The InChIKey is SDXHWDHDPNOTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11-17-13(9-20-11)5-6-16-7-12(16)8-18(10-16)14(19)15(2,3)4/h9,12H,7-8,10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 288.42 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129091768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).