2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C17H27N3S — CID 62750280

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(N3CCC4CCCCC4C3)sc21
InChIInChI=1S/C17H27N3S/c1-18-14-7-4-8-15-16(14)21-17(19-15)20-10-9-12-5-2-3-6-13(12)11-20/h12-14,18H,2-11H2,1H3
InChIKeyAQMMMASBVBIYCL-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.76
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 62750280) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID62750280
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(N3CCC4CCCCC4C3)sc21
InChIInChI=1S/C17H27N3S/c1-18-14-7-4-8-15-16(14)21-17(19-15)20-10-9-12-5-2-3-6-13(12)11-20/h12-14,18H,2-11H2,1H3
InChIKeyAQMMMASBVBIYCL-UHFFFAOYSA-N
XLogP3.76
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 62750280) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(N3CCC4CCCCC4C3)sc21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is AQMMMASBVBIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-18-14-7-4-8-15-16(14)21-17(19-15)20-10-9-12-5-2-3-6-13(12)11-20/h12-14,18H,2-11H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 305.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 62750280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).