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

C16H17ClN4OS — CID 58088207

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESClc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
InChIInChI=1S/C16H17ClN4OS/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(22-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)
InChIKeyJFPMKTAXLLHMRR-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.21
Rot. Bonds1

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

N-(6-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58088207) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is N-(6-chloro-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-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58088207
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESClc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1
InChIInChI=1S/C16H17ClN4OS/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(22-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20)
InChIKeyJFPMKTAXLLHMRR-UHFFFAOYSA-N
XLogP3.21
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-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-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 58088207) is N-(6-chloro-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-chloro-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-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)O3)sc2c1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is JFPMKTAXLLHMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-11-1-2-12-13(7-11)23-15(19-12)20-14-18-8-16(22-14)9-21-5-3-10(16)4-6-21/h1-2,7,10H,3-6,8-9H2,(H,18,19,20).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
N-(6-chloro-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 348.86 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-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 58088207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).