6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine

C17H23N3S — CID 65348371

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(CN3CCCC4CCCCC43)cc2s1
InChIInChI=1S/C17H23N3S/c18-17-19-14-8-7-12(10-16(14)21-17)11-20-9-3-5-13-4-1-2-6-15(13)20/h7-8,10,13,15H,1-6,9,11H2,(H2,18,19)
InChIKeyYWDFJPSYKUXNNN-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.03
Rot. Bonds2

About 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine

6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 65348371) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID65348371
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(CN3CCCC4CCCCC43)cc2s1
InChIInChI=1S/C17H23N3S/c18-17-19-14-8-7-12(10-16(14)21-17)11-20-9-3-5-13-4-1-2-6-15(13)20/h7-8,10,13,15H,1-6,9,11H2,(H2,18,19)
InChIKeyYWDFJPSYKUXNNN-UHFFFAOYSA-N
XLogP4.03
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine (CID 65348371) is 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine is Nc1nc2ccc(CN3CCCC4CCCCC43)cc2s1.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is YWDFJPSYKUXNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c18-17-19-14-8-7-12(10-16(14)21-17)11-20-9-3-5-13-4-1-2-6-15(13)20/h7-8,10,13,15H,1-6,9,11H2,(H2,18,19).
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine?
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 301.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 65348371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).