(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C15H19N3S — CID 66356150

IUPAC(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3snc4ccccc34)C[C@@H]2C1
InChIInChI=1S/C15H19N3S/c16-12-6-5-10-8-18(9-11(10)7-12)15-13-3-1-2-4-14(13)17-19-15/h1-4,10-12H,5-9,16H2/t10-,11+,12?/m1/s1
InChIKeyFPDIDZFXDHVFIY-UBNQGINQSA-N
MW273.40 g/mol
LogP2.86
Rot. Bonds1

About (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 66356150) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID66356150
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(c3snc4ccccc34)C[C@@H]2C1
InChIInChI=1S/C15H19N3S/c16-12-6-5-10-8-18(9-11(10)7-12)15-13-3-1-2-4-14(13)17-19-15/h1-4,10-12H,5-9,16H2/t10-,11+,12?/m1/s1
InChIKeyFPDIDZFXDHVFIY-UBNQGINQSA-N
XLogP2.86
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CI-624
CID 16984
n-Ethyl-2,1-benzothiazol-3-amine
CID 168930
n-Propyl-2,1-benzothiazol-3-amine
CID 533425
CI-624 hydrochloride
CID 23617737
3-Piperidin-1-yl-2,1-benzothiazole
CID 12482143
3-(2-Methylpropyl)amino-2,1-benzisothiazole
CID 16204890
3-(1-Methylethyl)amino-2,1-benzisothiazole
CID 16204893
3-(sec-Butylamino)-2,1-benzisothiazole
CID 16204905
3-(Butylamino)-2,1-benzisothiazole
CID 16206281
3-(Pentylamino)-2,1-benzisothiazole
CID 16206282
3-(3-Methylbutyl)amino-2,1-benzisothiazole
CID 16206283
5-Fluoro-3-piperazin-1-yl-2,1-benzothiazole
CID 69557377

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 66356150) is (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(c3snc4ccccc34)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is FPDIDZFXDHVFIY-UBNQGINQSA-N. The full InChI is InChI=1S/C15H19N3S/c16-12-6-5-10-8-18(9-11(10)7-12)15-13-3-1-2-4-14(13)17-19-15/h1-4,10-12H,5-9,16H2/t10-,11+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 273.40 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 66356150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).