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

C17H20N4O2S — CID 134155582

IUPACN-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12
InChIInChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20)
InChIKeyCNFRLZVGNANAIK-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds2

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

N-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 134155582) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(4-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-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID134155582
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCOc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12
InChIInChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20)
InChIKeyCNFRLZVGNANAIK-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

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
N-(7-methoxy-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663419
CID 58088290
CID 58088290
(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
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
N-(4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43952131
N-(5-bromo-6-chloropyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 75954292
(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286586
[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137328405
4-methoxy-N-piperidin-4-yl-1,3-benzothiazol-2-amine
CID 82192101
1-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-1,4-dicarboxamide
CID 56808850
1-(2,2-dimethylpropanoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 51284534

Frequently Asked Questions

What is the IUPAC name of N-(4-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-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 134155582) is N-(4-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-(4-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-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is COc1cccc2sc(NC3=NCC4(CN5CCC4CC5)O3)nc12.
What is the InChIKey of N-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is CNFRLZVGNANAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-22-12-3-2-4-13-14(12)19-16(24-13)20-15-18-9-17(23-15)10-21-7-5-11(17)6-8-21/h2-4,11H,5-10H2,1H3,(H,18,19,20).
What are the key properties of N-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
N-(4-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-(4-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 134155582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).