2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one

C14H15N3OS — CID 71967985

IUPAC2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(NCc3cscn3)cc2C1=O
InChIInChI=1S/C14H15N3OS/c1-17-5-4-10-2-3-11(6-13(10)14(17)18)15-7-12-8-19-9-16-12/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeySAAKBRITDOBQBR-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.38
Rot. Bonds3

About 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one

2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one (PubChem CID 71967985) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one
PubChem CID71967985
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2ccc(NCc3cscn3)cc2C1=O
InChIInChI=1S/C14H15N3OS/c1-17-5-4-10-2-3-11(6-13(10)14(17)18)15-7-12-8-19-9-16-12/h2-3,6,8-9,15H,4-5,7H2,1H3
InChIKeySAAKBRITDOBQBR-UHFFFAOYSA-N
XLogP2.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one (CID 71967985) is 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one is CN1CCc2ccc(NCc3cscn3)cc2C1=O.
What is the InChIKey of 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SAAKBRITDOBQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17-5-4-10-2-3-11(6-13(10)14(17)18)15-7-12-8-19-9-16-12/h2-3,6,8-9,15H,4-5,7H2,1H3.
What are the key properties of 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one?
2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one has a molecular weight of 273.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(1,3-thiazol-4-ylmethylamino)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71967985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).