2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride

C17H22Cl2N2O2S — CID 70048887

IUPAC2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride
SMILESCl.Cl.O.c1ccc2c(C3=NCC4(CN5CCC4CC5)O3)csc2c1
InChIInChI=1S/C17H18N2OS.2ClH.H2O/c1-2-4-15-13(3-1)14(9-21-15)16-18-10-17(20-16)11-19-7-5-12(17)6-8-19;;;/h1-4,9,12H,5-8,10-11H2;2*1H;1H2
InChIKeyITJWJFBJSJQQDH-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.16
Rot. Bonds1

About 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride

2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride (PubChem CID 70048887) has the molecular formula C17H22Cl2N2O2S and a molecular weight of 389.35 g/mol. Its IUPAC name is 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride.

Molecular Properties

Compound Name2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride
PubChem CID70048887
Molecular FormulaC17H22Cl2N2O2S
Molecular Weight389.35 g/mol
Exact Mass388.08
IUPAC Name2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride
SMILESCl.Cl.O.c1ccc2c(C3=NCC4(CN5CCC4CC5)O3)csc2c1
InChIInChI=1S/C17H18N2OS.2ClH.H2O/c1-2-4-15-13(3-1)14(9-21-15)16-18-10-17(20-16)11-19-7-5-12(17)6-8-19;;;/h1-4,9,12H,5-8,10-11H2;2*1H;1H2
InChIKeyITJWJFBJSJQQDH-UHFFFAOYSA-N
XLogP3.16
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2'-(1H-indol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 640332
1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride
CID 70373578
(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11647636
N-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134155582
(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 87125654
(3S)-2'-[(1S)-1-(3,5-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 166511146
1-benzothiophen-3-yl-(5-hydroxy-3,3-dimethylazepan-1-yl)methanone
CID 126838100
3-(1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724664
(5S)-3-thiophen-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91139368
3-(1-benzothiophen-3-yl)-4-cyclopropyl-1,2,4-triazole
CID 115394139
(3R)-N-([1,3]oxazolo[4,5-b]pyridin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088141
N-([1,3]oxazolo[4,5-b]pyridin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663423

Frequently Asked Questions

What is the IUPAC name of 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride?
The IUPAC name of 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride (CID 70048887) is 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride.
What is the SMILES notation for 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride?
The canonical SMILES for 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride is Cl.Cl.O.c1ccc2c(C3=NCC4(CN5CCC4CC5)O3)csc2c1.
What is the InChIKey of 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride?
The InChIKey is ITJWJFBJSJQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS.2ClH.H2O/c1-2-4-15-13(3-1)14(9-21-15)16-18-10-17(20-16)11-19-7-5-12(17)6-8-19;;;/h1-4,9,12H,5-8,10-11H2;2*1H;1H2.
What are the key properties of 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride?
2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride has a molecular weight of 389.35 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(1-benzothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];hydrate;dihydrochloride is sourced from PubChem (CID 70048887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).