3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine

C17H20F2N4O2S — CID 66724611

IUPAC3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESNC1OC2(CN3CCC2CC3)CN1c1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C17H20F2N4O2S/c18-14(19)24-11-1-2-12-13(7-11)26-16(21-12)23-9-17(25-15(23)20)8-22-5-3-10(17)4-6-22/h1-2,7,10,14-15H,3-6,8-9,20H2
InChIKeyPQXTWUWRBLFNBH-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.44
Rot. Bonds3

About 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine

3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (PubChem CID 66724611) has the molecular formula C17H20F2N4O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.

Molecular Properties

Compound Name3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
PubChem CID66724611
Molecular FormulaC17H20F2N4O2S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESNC1OC2(CN3CCC2CC3)CN1c1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C17H20F2N4O2S/c18-14(19)24-11-1-2-12-13(7-11)26-16(21-12)23-9-17(25-15(23)20)8-22-5-3-10(17)4-6-22/h1-2,7,10,14-15H,3-6,8-9,20H2
InChIKeyPQXTWUWRBLFNBH-UHFFFAOYSA-N
XLogP2.44
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(difluoromethoxy)pyrimidin-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724722
3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 57486195
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
(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
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
3-(6-fluoro-1H-indazol-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724695
1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine
CID 82191912
3-[6-(4-chlorophenyl)pyrimidin-4-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724782
1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-2-carboxylic acid
CID 56724809
1-[2-[[(3R)-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-yl]methyl]-1,3-benzothiazol-6-yl]propan-2-one
CID 58081867
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632

Frequently Asked Questions

What is the IUPAC name of 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The IUPAC name of 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (CID 66724611) is 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.
What is the SMILES notation for 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The canonical SMILES for 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is NC1OC2(CN3CCC2CC3)CN1c1nc2ccc(OC(F)F)cc2s1.
What is the InChIKey of 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The InChIKey is PQXTWUWRBLFNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2S/c18-14(19)24-11-1-2-12-13(7-11)26-16(21-12)23-9-17(25-15(23)20)8-22-5-3-10(17)4-6-22/h1-2,7,10,14-15H,3-6,8-9,20H2.
What are the key properties of 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine has a molecular weight of 382.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is sourced from PubChem (CID 66724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).