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

C18H20F2N4OS — CID 141251255

IUPAC6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine
SMILESFC(F)Oc1ccc2nc(NC3=CC[C@@]4(CN5CCC4CC5)N3)sc2c1
InChIInChI=1S/C18H20F2N4OS/c19-16(20)25-12-1-2-13-14(9-12)26-17(21-13)22-15-3-6-18(23-15)10-24-7-4-11(18)5-8-24/h1-3,9,11,16,23H,4-8,10H2,(H,21,22)/t18-/m0/s1
InChIKeyNFUVEPISGXBQBR-SFHVURJKSA-N
MW378.45 g/mol
LogP3.61
Rot. Bonds4

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

6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine (PubChem CID 141251255) has the molecular formula C18H20F2N4OS and a molecular weight of 378.45 g/mol. Its IUPAC name is 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine
PubChem CID141251255
Molecular FormulaC18H20F2N4OS
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC Name6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine
SMILESFC(F)Oc1ccc2nc(NC3=CC[C@@]4(CN5CCC4CC5)N3)sc2c1
InChIInChI=1S/C18H20F2N4OS/c19-16(20)25-12-1-2-13-14(9-12)26-17(21-13)22-15-3-6-18(23-15)10-24-7-4-11(18)5-8-24/h1-3,9,11,16,23H,4-8,10H2,(H,21,22)/t18-/m0/s1
InChIKeyNFUVEPISGXBQBR-SFHVURJKSA-N
XLogP3.61
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

3-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724611
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
(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
(2R)-N-(6-phenoxypyrimidin-4-yl)spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-amine
CID 141251332
2-(spiro[1,4-dihydroimidazole-5,3'-1-azabicyclo[2.2.2]octane]-2-ylamino)-4H-[1,3]thiazolo[5,4-b]pyridin-5-one
CID 72709421
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 19549628
1-[2-(difluoromethoxy)benzoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46416304
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2,3-dimethoxybenzamide
CID 4776340
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-[6-(4-fluorophenoxy)-1,3-benzothiazol-2-yl]urea
CID 23549191
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 4866541
N-(1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,4'-5H-1,3-oxazole]-2'-amine
CID 141304714
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 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) is 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine is FC(F)Oc1ccc2nc(NC3=CC[C@@]4(CN5CCC4CC5)N3)sc2c1.
What is the InChIKey of 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine?
The InChIKey is NFUVEPISGXBQBR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20F2N4OS/c19-16(20)25-12-1-2-13-14(9-12)26-17(21-13)22-15-3-6-18(23-15)10-24-7-4-11(18)5-8-24/h1-3,9,11,16,23H,4-8,10H2,(H,21,22)/t18-/m0/s1.
What are the key properties of 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine?
6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine has a molecular weight of 378.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-N-[(2R)-spiro[1,3-dihydropyrrole-2,3'-1-azabicyclo[2.2.2]octane]-5-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141251255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).