2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide

C17H15N3O3S — CID 43985301

IUPAC2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1ccc2c(OCC(=O)Nc3nccs3)cccc2c1=O
InChIInChI=1S/C17H15N3O3S/c1-2-8-20-9-6-12-13(16(20)22)4-3-5-14(12)23-11-15(21)19-17-18-7-10-24-17/h2-7,9-10H,1,8,11H2,(H,18,19,21)
InChIKeyQGFLGSXVKAABKM-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.66
Rot. Bonds6

About 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide

2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 43985301) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
PubChem CID43985301
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1ccc2c(OCC(=O)Nc3nccs3)cccc2c1=O
InChIInChI=1S/C17H15N3O3S/c1-2-8-20-9-6-12-13(16(20)22)4-3-5-14(12)23-11-15(21)19-17-18-7-10-24-17/h2-7,9-10H,1,8,11H2,(H,18,19,21)
InChIKeyQGFLGSXVKAABKM-UHFFFAOYSA-N
XLogP2.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293248
N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293257
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
CID 43985309
N-cyclopentyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293273
N-cyclohexyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 43985294
N-(2,4-dimethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293259
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
CID 18575801
5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one
CID 43985578
2-(2-aminophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 16772949
2-(2-chlorophenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 707255
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155
methyl 2-[2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxyacetate
CID 4293895

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide (CID 43985301) is 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide is C=CCn1ccc2c(OCC(=O)Nc3nccs3)cccc2c1=O.
What is the InChIKey of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is QGFLGSXVKAABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-2-8-20-9-6-12-13(16(20)22)4-3-5-14(12)23-11-15(21)19-17-18-7-10-24-17/h2-7,9-10H,1,8,11H2,(H,18,19,21).
What are the key properties of 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide?
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 341.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 43985301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).