2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone

C18H20N2O3S — CID 122140450

IUPAC2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3C4COCC3C4)cs2)cc1
InChIInChI=1S/C18H20N2O3S/c1-12-2-4-16(5-3-12)23-10-17-19-13(11-24-17)6-18(21)20-14-7-15(20)9-22-8-14/h2-5,11,14-15H,6-10H2,1H3
InChIKeyFGQGOXTWLHQYIO-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone (PubChem CID 122140450) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
PubChem CID122140450
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone
SMILESCc1ccc(OCc2nc(CC(=O)N3C4COCC3C4)cs2)cc1
InChIInChI=1S/C18H20N2O3S/c1-12-2-4-16(5-3-12)23-10-17-19-13(11-24-17)6-18(21)20-14-7-15(20)9-22-8-14/h2-5,11,14-15H,6-10H2,1H3
InChIKeyFGQGOXTWLHQYIO-UHFFFAOYSA-N
XLogP2.57
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(1,3-oxazolidin-3-yl)ethanone
CID 126816930
[(4S)-1,2-oxazolidin-4-yl] 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 122140455
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31612187
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 51535285
1-(4-benzoylpiperazin-1-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 31189065
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanamine;hydrochloride
CID 127501309
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 46653685
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55978922
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-piperidin-4-ylacetamide
CID 119388318
N-[1-(aminomethyl)cyclopentyl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119566811
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
The IUPAC name of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone (CID 122140450) is 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone.
What is the SMILES notation for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
The canonical SMILES for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone is Cc1ccc(OCc2nc(CC(=O)N3C4COCC3C4)cs2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
The InChIKey is FGQGOXTWLHQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-2-4-16(5-3-12)23-10-17-19-13(11-24-17)6-18(21)20-14-7-15(20)9-22-8-14/h2-5,11,14-15H,6-10H2,1H3.
What are the key properties of 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone?
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone has a molecular weight of 344.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethanone is sourced from PubChem (CID 122140450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).