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

C14H13N3OS — CID 106921639

IUPAC5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
SMILESCc1nc(Sc2ccc(N)c3cnccc23)oc1C
InChIInChI=1S/C14H13N3OS/c1-8-9(2)18-14(17-8)19-13-4-3-12(15)11-7-16-6-5-10(11)13/h3-7H,15H2,1-2H3
InChIKeyZHRCJGWNOQKGAQ-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.57
Rot. Bonds2

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

5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine (PubChem CID 106921639) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
PubChem CID106921639
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine
SMILESCc1nc(Sc2ccc(N)c3cnccc23)oc1C
InChIInChI=1S/C14H13N3OS/c1-8-9(2)18-14(17-8)19-13-4-3-12(15)11-7-16-6-5-10(11)13/h3-7H,15H2,1-2H3
InChIKeyZHRCJGWNOQKGAQ-UHFFFAOYSA-N
XLogP3.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
The IUPAC name of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine (CID 106921639) is 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine.
What is the SMILES notation for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
The canonical SMILES for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine is Cc1nc(Sc2ccc(N)c3cnccc23)oc1C.
What is the InChIKey of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
The InChIKey is ZHRCJGWNOQKGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-8-9(2)18-14(17-8)19-13-4-3-12(15)11-7-16-6-5-10(11)13/h3-7H,15H2,1-2H3.
What are the key properties of 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine?
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine has a molecular weight of 271.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]isoquinolin-8-amine is sourced from PubChem (CID 106921639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).