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

C13H12N4OS — CID 102714129

IUPAC3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine
SMILESCc1cc2c(Sc3nnc(C)o3)ccc(N)c2cn1
InChIInChI=1S/C13H12N4OS/c1-7-5-9-10(6-15-7)11(14)3-4-12(9)19-13-17-16-8(2)18-13/h3-6H,14H2,1-2H3
InChIKeyRXSSMUWBSXDXNB-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.97
Rot. Bonds2

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

3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine (PubChem CID 102714129) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine.

Molecular Properties

Compound Name3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine
PubChem CID102714129
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine
SMILESCc1cc2c(Sc3nnc(C)o3)ccc(N)c2cn1
InChIInChI=1S/C13H12N4OS/c1-7-5-9-10(6-15-7)11(14)3-4-12(9)19-13-17-16-8(2)18-13/h3-6H,14H2,1-2H3
InChIKeyRXSSMUWBSXDXNB-UHFFFAOYSA-N
XLogP2.97
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine?
The IUPAC name of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine (CID 102714129) is 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine.
What is the SMILES notation for 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine?
The canonical SMILES for 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine is Cc1cc2c(Sc3nnc(C)o3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine?
The InChIKey is RXSSMUWBSXDXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-7-5-9-10(6-15-7)11(14)3-4-12(9)19-13-17-16-8(2)18-13/h3-6H,14H2,1-2H3.
What are the key properties of 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine?
3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine has a molecular weight of 272.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]isoquinolin-8-amine is sourced from PubChem (CID 102714129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).