5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine

C16H15N3S — CID 43451201

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine
SMILESNc1c(N2CCc3ccccc3C2)ccc2scnc12
InChIInChI=1S/C16H15N3S/c17-15-13(5-6-14-16(15)18-10-20-14)19-8-7-11-3-1-2-4-12(11)9-19/h1-6,10H,7-9,17H2
InChIKeyHCEIBKLYGYSTSQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.44
Rot. Bonds1

About 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine

5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine (PubChem CID 43451201) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine
PubChem CID43451201
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine
SMILESNc1c(N2CCc3ccccc3C2)ccc2scnc12
InChIInChI=1S/C16H15N3S/c17-15-13(5-6-14-16(15)18-10-20-14)19-8-7-11-3-1-2-4-12(11)9-19/h1-6,10H,7-9,17H2
InChIKeyHCEIBKLYGYSTSQ-UHFFFAOYSA-N
XLogP3.44
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-1,3-benzothiazol-5-yl)-1,4-diazepan-5-one
CID 63002325
5-(2-methylmorpholin-4-yl)-1,3-benzothiazol-4-amine
CID 43451171
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dimethylpyrimidin-5-amine
CID 59868746
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
CID 66093315
5-(3,4-dihydro-1H-isoquinolin-2-yl)pyrazin-2-amine
CID 80652373
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-amine
CID 98468291
2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
CID 115992229
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-amine
CID 16783390
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine (CID 43451201) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine is Nc1c(N2CCc3ccccc3C2)ccc2scnc12.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine?
The InChIKey is HCEIBKLYGYSTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-15-13(5-6-14-16(15)18-10-20-14)19-8-7-11-3-1-2-4-12(11)9-19/h1-6,10H,7-9,17H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine?
5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine has a molecular weight of 281.38 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43451201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).