(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride

C10H17Cl2N3S — CID 88648701

IUPAC(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc2c(s1)CC[C@H]1NCCC[C@H]21
InChIInChI=1S/C10H15N3S.2ClH/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10;;/h6-7,12H,1-5H2,(H2,11,13);2*1H/t6-,7+;;/m0../s1
InChIKeyPRSWJRHNEYIJAO-AUCRBCQYSA-N
MW282.24 g/mol
LogP2.35
Rot. Bonds

About (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride

(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride (PubChem CID 88648701) has the molecular formula C10H17Cl2N3S and a molecular weight of 282.24 g/mol. Its IUPAC name is (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride.

Molecular Properties

Compound Name(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride
PubChem CID88648701
Molecular FormulaC10H17Cl2N3S
Molecular Weight282.24 g/mol
Exact Mass281.05
IUPAC Name(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc2c(s1)CC[C@H]1NCCC[C@H]21
InChIInChI=1S/C10H15N3S.2ClH/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10;;/h6-7,12H,1-5H2,(H2,11,13);2*1H/t6-,7+;;/m0../s1
InChIKeyPRSWJRHNEYIJAO-AUCRBCQYSA-N
XLogP2.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride?
The IUPAC name of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride (CID 88648701) is (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride.
What is the SMILES notation for (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride?
The canonical SMILES for (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride is Cl.Cl.Nc1nc2c(s1)CC[C@H]1NCCC[C@H]21.
What is the InChIKey of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride?
The InChIKey is PRSWJRHNEYIJAO-AUCRBCQYSA-N. The full InChI is InChI=1S/C10H15N3S.2ClH/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10;;/h6-7,12H,1-5H2,(H2,11,13);2*1H/t6-,7+;;/m0../s1.
What are the key properties of (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride?
(5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride has a molecular weight of 282.24 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-4,5,5a,6,7,8,9,9a-octahydro-[1,3]thiazolo[4,5-f]quinolin-2-amine;dihydrochloride is sourced from PubChem (CID 88648701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).