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

C17H20N4OS — CID 58088126

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
InChIInChI=1S/C17H20N4OS/c1-11-2-3-13-14(8-11)23-16(19-13)20-15-18-9-17(22-15)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,19,20)
InChIKeyKOHDBHPGUHPVRI-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.87
Rot. Bonds1

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

N-(6-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58088126) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(6-methyl-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-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58088126
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
InChIInChI=1S/C17H20N4OS/c1-11-2-3-13-14(8-11)23-16(19-13)20-15-18-9-17(22-15)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,19,20)
InChIKeyKOHDBHPGUHPVRI-UHFFFAOYSA-N
XLogP2.87
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-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-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58088126) is N-(6-methyl-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-methyl-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-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is KOHDBHPGUHPVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-2-3-13-14(8-11)23-16(19-13)20-15-18-9-17(22-15)10-21-6-4-12(17)5-7-21/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,19,20).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
N-(6-methyl-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 328.44 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-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 58088126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).