2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C17H21N3S — CID 62752674

IUPAC2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(N3Cc4ccccc4C3)sc21
InChIInChI=1S/C17H21N3S/c1-2-18-14-8-5-9-15-16(14)21-17(19-15)20-10-12-6-3-4-7-13(12)11-20/h3-4,6-7,14,18H,2,5,8-11H2,1H3
InChIKeyFJJPCODFWXTKOT-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.65
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62752674) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62752674
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCNC1CCCc2nc(N3Cc4ccccc4C3)sc21
InChIInChI=1S/C17H21N3S/c1-2-18-14-8-5-9-15-16(14)21-17(19-15)20-10-12-6-3-4-7-13(12)11-20/h3-4,6-7,14,18H,2,5,8-11H2,1H3
InChIKeyFJJPCODFWXTKOT-UHFFFAOYSA-N
XLogP3.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazine-2,6-dione
CID 66063765
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62752126
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 63168246
4-[7-(ethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one
CID 55112004
N-ethyl-2-(2-ethylpiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62750084
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 79933484
N-ethyl-2-[3-(methoxymethyl)piperidin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 106589570
2-(4,4-dimethylpiperidin-1-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62931707
2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751254
2-(4-chlorophenyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080069
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 104961167
2-(2,6-dimethylmorpholin-4-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62749698

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62752674) is 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCNC1CCCc2nc(N3Cc4ccccc4C3)sc21.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is FJJPCODFWXTKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-18-14-8-5-9-15-16(14)21-17(19-15)20-10-12-6-3-4-7-13(12)11-20/h3-4,6-7,14,18H,2,5,8-11H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 299.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62752674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).