3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H23FN4O2S — CID 76588692

IUPAC3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESNC(=O)N1C2CCC1CC(NCc1ccc(Oc3nc4c(F)cccc4s3)cc1)C2
InChIInChI=1S/C22H23FN4O2S/c23-18-2-1-3-19-20(18)26-22(30-19)29-17-8-4-13(5-9-17)12-25-14-10-15-6-7-16(11-14)27(15)21(24)28/h1-5,8-9,14-16,25H,6-7,10-12H2,(H2,24,28)
InChIKeyBFNBZJCTHOSENJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.39
Rot. Bonds5

About 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 76588692) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID76588692
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESNC(=O)N1C2CCC1CC(NCc1ccc(Oc3nc4c(F)cccc4s3)cc1)C2
InChIInChI=1S/C22H23FN4O2S/c23-18-2-1-3-19-20(18)26-22(30-19)29-17-8-4-13(5-9-17)12-25-14-10-15-6-7-16(11-14)27(15)21(24)28/h1-5,8-9,14-16,25H,6-7,10-12H2,(H2,24,28)
InChIKeyBFNBZJCTHOSENJ-UHFFFAOYSA-N
XLogP4.39
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 76588726
1-[(1S,4R)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 54575599
1-[(1S,4S)-5-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67207468
(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 54575539
5-[[2-fluoro-4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 67206573
1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol
CID 163737830
1-[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-3-propan-2-ylurea
CID 126644895
2-[(1S,5R)-8-[2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 58476317
N-[(2S,4S)-1-[[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-2-ethylpiperidin-4-yl]acetamide
CID 71011039
(4R)-5-[[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 148801355
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 53269327
ethyl N-[1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 59989101

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 76588692) is 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide is NC(=O)N1C2CCC1CC(NCc1ccc(Oc3nc4c(F)cccc4s3)cc1)C2.
What is the InChIKey of 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is BFNBZJCTHOSENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-18-2-1-3-19-20(18)26-22(30-19)29-17-8-4-13(5-9-17)12-25-14-10-15-6-7-16(11-14)27(15)21(24)28/h1-5,8-9,14-16,25H,6-7,10-12H2,(H2,24,28).
What are the key properties of 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methylamino]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 76588692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).