2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C16H15N3S — CID 104504762

IUPAC2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(-c3cncc4ccccc34)nc21
InChIInChI=1S/C16H15N3S/c17-13-6-3-7-14-15(13)19-16(20-14)12-9-18-8-10-4-1-2-5-11(10)12/h1-2,4-5,8-9,13H,3,6-7,17H2
InChIKeyBWPBIZPLNLMUPB-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.69
Rot. Bonds1

About 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 104504762) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID104504762
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(-c3cncc4ccccc34)nc21
InChIInChI=1S/C16H15N3S/c17-13-6-3-7-14-15(13)19-16(20-14)12-9-18-8-10-4-1-2-5-11(10)12/h1-2,4-5,8-9,13H,3,6-7,17H2
InChIKeyBWPBIZPLNLMUPB-UHFFFAOYSA-N
XLogP3.69
TPSA51.80 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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 104504763
2-(5-methylthiophen-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976032
2-thiophen-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975537
2-(5-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81311419
2-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975981
2-(5-bromofuran-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976017
2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977699
2-(2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115528195
2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977300
2-[(2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975581
2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64984478
2-cyclooctyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 80610124

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 104504762) is 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is NC1CCCc2sc(-c3cncc4ccccc34)nc21.
What is the InChIKey of 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is BWPBIZPLNLMUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-13-6-3-7-14-15(13)19-16(20-14)12-9-18-8-10-4-1-2-5-11(10)12/h1-2,4-5,8-9,13H,3,6-7,17H2.
What are the key properties of 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 281.38 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 104504762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).