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

C17H17N3S — CID 104504763

IUPAC2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3cncc4ccccc34)nc21
InChIInChI=1S/C17H17N3S/c1-18-14-7-4-8-15-16(14)20-17(21-15)13-10-19-9-11-5-2-3-6-12(11)13/h2-3,5-6,9-10,14,18H,4,7-8H2,1H3
InChIKeyRWBBVPSGQNDVEH-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.96
Rot. Bonds2

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

2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 104504763) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID104504763
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCNC1CCCc2sc(-c3cncc4ccccc34)nc21
InChIInChI=1S/C17H17N3S/c1-18-14-7-4-8-15-16(14)20-17(21-15)13-10-19-9-11-5-2-3-6-12(11)13/h2-3,5-6,9-10,14,18H,4,7-8H2,1H3
InChIKeyRWBBVPSGQNDVEH-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isoquinolin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 104504762
2-(1-benzofuran-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975514
2-(2,5-dimethylthiophen-3-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976025
2-(4-fluoro-2-methylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81278243
2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
CID 136889181
N-methyl-2-(1H-1,2,4-triazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975493
N-methyl-2-(2,4,6-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107920897
N-methyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975563
2-(4-bromo-3,5-dimethylphenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 114330900
N-methyl-2-thieno[3,2-b]pyridin-6-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81146821
2-(4-bromo-3-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 81440636

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 104504763) is 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CNC1CCCc2sc(-c3cncc4ccccc34)nc21.
What is the InChIKey of 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is RWBBVPSGQNDVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-18-14-7-4-8-15-16(14)20-17(21-15)13-10-19-9-11-5-2-3-6-12(11)13/h2-3,5-6,9-10,14,18H,4,7-8H2,1H3.
What are the key properties of 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 295.41 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 104504763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).