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

C24H26FN3O2S — CID 58476317

IUPAC2-[(1S,5R)-8-[2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
SMILESNC(=O)CC1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Oc2nc3cccc(F)c3s2)cc1
InChIInChI=1S/C24H26FN3O2S/c25-20-2-1-3-21-23(20)31-24(27-21)30-19-8-4-15(5-9-19)10-11-28-17-6-7-18(28)13-16(12-17)14-22(26)29/h1-5,8-9,16-18H,6-7,10-14H2,(H2,26,29)/t16?,17-,18+
InChIKeyYBETYKSNRFLDPE-AYHJJNSGSA-N
MW439.56 g/mol
LogP4.89
Rot. Bonds7

About 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

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 (PubChem CID 58476317) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,5R)-8-[2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
PubChem CID58476317
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name2-[(1S,5R)-8-[2-[4-[(7-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
SMILESNC(=O)CC1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Oc2nc3cccc(F)c3s2)cc1
InChIInChI=1S/C24H26FN3O2S/c25-20-2-1-3-21-23(20)31-24(27-21)30-19-8-4-15(5-9-19)10-11-28-17-6-7-18(28)13-16(12-17)14-22(26)29/h1-5,8-9,16-18H,6-7,10-14H2,(H2,26,29)/t16?,17-,18+
InChIKeyYBETYKSNRFLDPE-AYHJJNSGSA-N
XLogP4.89
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CC1C[C@H]2CC[C@@H](C1)N2CCc1ccc(Oc2nc3cccc(F)c3s2)cc1.
What is the InChIKey of 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?
The InChIKey is YBETYKSNRFLDPE-AYHJJNSGSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c25-20-2-1-3-21-23(20)31-24(27-21)30-19-8-4-15(5-9-19)10-11-28-17-6-7-18(28)13-16(12-17)14-22(26)29/h1-5,8-9,16-18H,6-7,10-14H2,(H2,26,29)/t16?,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 439.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58476317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).