5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine

C13H11N3OS — CID 106921485

IUPAC5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
SMILESCc1coc(Sc2ccc(N)c3cnccc23)n1
InChIInChI=1S/C13H11N3OS/c1-8-7-17-13(16-8)18-12-3-2-11(14)10-6-15-5-4-9(10)12/h2-7H,14H2,1H3
InChIKeyRGRMGQWLKSFMIF-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.26
Rot. Bonds2

About 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine

5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine (PubChem CID 106921485) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine.

Molecular Properties

Compound Name5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
PubChem CID106921485
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
SMILESCc1coc(Sc2ccc(N)c3cnccc23)n1
InChIInChI=1S/C13H11N3OS/c1-8-7-17-13(16-8)18-12-3-2-11(14)10-6-15-5-4-9(10)12/h2-7H,14H2,1H3
InChIKeyRGRMGQWLKSFMIF-UHFFFAOYSA-N
XLogP3.26
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylpyrimidin-2-yl)sulfanylisoquinolin-8-amine
CID 55053762
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]isoquinolin-8-amine
CID 102924675
5-(2,5-dimethylpyrazol-3-yl)sulfanylisoquinolin-8-amine
CID 62409728
5-phenylsulfanylisoquinolin-8-amine
CID 43382774
3-bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921558
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
5-(3,4-difluorophenyl)sulfanylisoquinolin-8-amine
CID 43448974
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylisoquinolin-8-amine
CID 106921633
2-methoxy-6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921500
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923212
8-(furan-2-ylmethylsulfanyl)isoquinolin-5-amine
CID 103140935
8-(3-methylbutylsulfanyl)isoquinolin-5-amine
CID 107748090

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
The IUPAC name of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine (CID 106921485) is 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine.
What is the SMILES notation for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
The canonical SMILES for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine is Cc1coc(Sc2ccc(N)c3cnccc23)n1.
What is the InChIKey of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
The InChIKey is RGRMGQWLKSFMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-8-7-17-13(16-8)18-12-3-2-11(14)10-6-15-5-4-9(10)12/h2-7H,14H2,1H3.
What are the key properties of 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine has a molecular weight of 257.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine is sourced from PubChem (CID 106921485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).