N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C17H20N4O2S — CID 58088161

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
InChIInChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)
InChIKeyKIDXXFXVPLATJJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds2

About N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58088161) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58088161
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
InChIInChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20)
InChIKeyKIDXXFXVPLATJJ-UHFFFAOYSA-N
XLogP2.57
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134145411
(1S,3S,4S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylspiro[1-azoniabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58486517
[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137329712
N-(6-methyl-1,3-benzothiazol-2-yl)spiro[4H-1,3-oxazole-5,4'-6-azatricyclo[4.2.0.01,3]octane]-2-amine
CID 147217616
CID 58088189
CID 58088189
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine
CID 141251255
3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724611
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
6-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106027416
(3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 158251162
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58088161) is N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is COc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is KIDXXFXVPLATJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-22-12-2-3-13-14(8-12)24-16(19-13)20-15-18-9-17(23-15)10-21-6-4-11(17)5-7-21/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,19,20).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 344.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 58088161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).