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

C16H20N2OS — CID 129091788

IUPAC1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
SMILESCCCCC(=O)N1CC2CC2(C#Cc2csc(C)n2)C1
InChIInChI=1S/C16H20N2OS/c1-3-4-5-15(19)18-9-13-8-16(13,11-18)7-6-14-10-20-12(2)17-14/h10,13H,3-5,8-9,11H2,1-2H3
InChIKeyYHUAGAGVBHHASJ-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.84
Rot. Bonds3

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

1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one (PubChem CID 129091788) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
PubChem CID129091788
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one
SMILESCCCCC(=O)N1CC2CC2(C#Cc2csc(C)n2)C1
InChIInChI=1S/C16H20N2OS/c1-3-4-5-15(19)18-9-13-8-16(13,11-18)7-6-14-10-20-12(2)17-14/h10,13H,3-5,8-9,11H2,1-2H3
InChIKeyYHUAGAGVBHHASJ-UHFFFAOYSA-N
XLogP2.84
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.84
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
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
Tert-butyl 1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 129091750
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
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
(2E,4Z)-2-ethenyl-1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]hexa-2,4-dien-1-one
CID 145301311
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
(2,2,3,3-Tetramethylcyclopropyl)-[4-[4-(1,3-thiazolidine-3-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3426839
(5S)-7-(cyclopropylmethyl)-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42213167
(5R)-7-(cyclopropylmethyl)-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42213170

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
The IUPAC name of 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one (CID 129091788) is 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one.
What is the SMILES notation for 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
The canonical SMILES for 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one is CCCCC(=O)N1CC2CC2(C#Cc2csc(C)n2)C1.
What is the InChIKey of 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
The InChIKey is YHUAGAGVBHHASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-3-4-5-15(19)18-9-13-8-16(13,11-18)7-6-14-10-20-12(2)17-14/h10,13H,3-5,8-9,11H2,1-2H3.
What are the key properties of 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one?
1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one has a molecular weight of 288.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]pentan-1-one is sourced from PubChem (CID 129091788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).