(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine

C22H24FN3O3S2 — CID 54575539

IUPAC(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(NCc1ccc(Oc3nc4ccc(F)cc4s3)cc1)C2
InChIInChI=1S/C22H24FN3O3S2/c1-31(27,28)26-17-5-6-18(26)12-16(11-17)24-13-14-2-7-19(8-3-14)29-22-25-20-9-4-15(23)10-21(20)30-22/h2-4,7-10,16-18,24H,5-6,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyLOIYCDVAEYQCNN-QZTJIDSGSA-N
MW461.58 g/mol
LogP4.27
Rot. Bonds6

About (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine

(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 54575539) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID54575539
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(NCc1ccc(Oc3nc4ccc(F)cc4s3)cc1)C2
InChIInChI=1S/C22H24FN3O3S2/c1-31(27,28)26-17-5-6-18(26)12-16(11-17)24-13-14-2-7-19(8-3-14)29-22-25-20-9-4-15(23)10-21(20)30-22/h2-4,7-10,16-18,24H,5-6,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyLOIYCDVAEYQCNN-QZTJIDSGSA-N
XLogP4.27
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (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) is (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine is CS(=O)(=O)N1[C@@H]2CC[C@@H]1CC(NCc1ccc(Oc3nc4ccc(F)cc4s3)cc1)C2.
What is the InChIKey of (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is LOIYCDVAEYQCNN-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c1-31(27,28)26-17-5-6-18(26)12-16(11-17)24-13-14-2-7-19(8-3-14)29-22-25-20-9-4-15(23)10-21(20)30-22/h2-4,7-10,16-18,24H,5-6,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
(1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 461.58 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-[[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]methyl]-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 54575539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).