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

C16H18N4OS — CID 141304714

IUPACN-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine
SMILESc1ccc2sc(NC3=NC4(CO3)CN3CCC4CC3)nc2c1
InChIInChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)17-15(22-13)18-14-19-16(10-21-14)9-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19)
InChIKeyKAFOFXJASDUIQN-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.56
Rot. Bonds1

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

N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 141304714) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine
PubChem CID141304714
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC NameN-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine
SMILESc1ccc2sc(NC3=NC4(CO3)CN3CCC4CC3)nc2c1
InChIInChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)17-15(22-13)18-14-19-16(10-21-14)9-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19)
InChIKeyKAFOFXJASDUIQN-UHFFFAOYSA-N
XLogP2.56
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-quinolin-2-ylspiro[1-azabicyclo[2.2.2]octane-3,4'-5,6-dihydro-1,3-oxazine]-2'-amine
CID 90014427
[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137328405
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
N-(1-cyclopropylpyrrolidin-3-yl)-1,3-benzothiazol-2-amine
CID 47807742
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzothiazol-2-amine
CID 28832815
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(2-bromo-1,3-thiazol-4-yl)-1,3-benzothiazol-2-amine
CID 175658877
N-(4-bromo-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 175655892
N-quinolin-8-yl-1,3-benzothiazol-2-amine
CID 29067966
N-(1H-indol-3-yl)-1,3-benzothiazol-2-amine
CID 155348789
N-[(3R)-1-ethylpiperidin-3-yl]-1,3-benzothiazol-2-amine
CID 51983203

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine (CID 141304714) is N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine is c1ccc2sc(NC3=NC4(CO3)CN3CCC4CC3)nc2c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is KAFOFXJASDUIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-2-4-13-12(3-1)17-15(22-13)18-14-19-16(10-21-14)9-20-7-5-11(16)6-8-20/h1-4,11H,5-10H2,(H,17,18,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine?
N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 314.41 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 141304714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).