3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one

C14H13N3OS — CID 61281429

IUPAC3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one
SMILESCc1ncc(CNc2cc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C14H13N3OS/c1-9-15-7-11(19-9)8-16-13-6-10-4-2-3-5-12(10)14(18)17-13/h2-7H,8H2,1H3,(H2,16,17,18)
InChIKeyMUVOMTUXOZUHDA-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.91
Rot. Bonds3

About 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one

3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one (PubChem CID 61281429) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one
PubChem CID61281429
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one
SMILESCc1ncc(CNc2cc3ccccc3c(=O)[nH]2)s1
InChIInChI=1S/C14H13N3OS/c1-9-15-7-11(19-9)8-16-13-6-10-4-2-3-5-12(10)14(18)17-13/h2-7H,8H2,1H3,(H2,16,17,18)
InChIKeyMUVOMTUXOZUHDA-UHFFFAOYSA-N
XLogP2.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one (CID 61281429) is 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one is Cc1ncc(CNc2cc3ccccc3c(=O)[nH]2)s1.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one?
The InChIKey is MUVOMTUXOZUHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-15-7-11(19-9)8-16-13-6-10-4-2-3-5-12(10)14(18)17-13/h2-7H,8H2,1H3,(H2,16,17,18).
What are the key properties of 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one?
3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one has a molecular weight of 271.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 61281429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).