2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole

C18H23FN2S — CID 174340214

IUPAC2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole
SMILESCC(C)(C)c1c(F)ccc2sc(N3[C@@H]4CCC[C@H]3CC4)nc12
InChIInChI=1S/C18H23FN2S/c1-18(2,3)15-13(19)9-10-14-16(15)20-17(22-14)21-11-5-4-6-12(21)8-7-11/h9-12H,4-8H2,1-3H3/t11-,12+
InChIKeyCQFWAIBLQVJXQQ-TXEJJXNPSA-N
MW318.46 g/mol
LogP5.25
Rot. Bonds1

About 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole

2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole (PubChem CID 174340214) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole
PubChem CID174340214
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC Name2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole
SMILESCC(C)(C)c1c(F)ccc2sc(N3[C@@H]4CCC[C@H]3CC4)nc12
InChIInChI=1S/C18H23FN2S/c1-18(2,3)15-13(19)9-10-14-16(15)20-17(22-14)21-11-5-4-6-12(21)8-7-11/h9-12H,4-8H2,1-3H3/t11-,12+
InChIKeyCQFWAIBLQVJXQQ-TXEJJXNPSA-N
XLogP5.25
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole (CID 174340214) is 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole is CC(C)(C)c1c(F)ccc2sc(N3[C@@H]4CCC[C@H]3CC4)nc12.
What is the InChIKey of 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole?
The InChIKey is CQFWAIBLQVJXQQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H23FN2S/c1-18(2,3)15-13(19)9-10-14-16(15)20-17(22-14)21-11-5-4-6-12(21)8-7-11/h9-12H,4-8H2,1-3H3/t11-,12+.
What are the key properties of 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole?
2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole has a molecular weight of 318.46 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-4-tert-butyl-5-fluoro-1,3-benzothiazole is sourced from PubChem (CID 174340214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).