(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid

C14H20F3N3O2S — CID 175846973

IUPAC(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2[C@@H]3CC[C@H]2CC(N)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3S.C2HF3O2/c1-8-7-16-12(14-8)6-15-10-2-3-11(15)5-9(13)4-10;3-2(4,5)1(6)7/h7,9-11H,2-6,13H2,1H3;(H,6,7)/t9?,10-,11+;
InChIKeyOBMIMRODGUHHML-VVJOLFOZSA-N
MW351.39 g/mol
LogP2.54
Rot. Bonds2

About (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid

(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 175846973) has the molecular formula C14H20F3N3O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID175846973
Molecular FormulaC14H20F3N3O2S
Molecular Weight351.39 g/mol
Exact Mass351.12
IUPAC Name(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2[C@@H]3CC[C@H]2CC(N)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3S.C2HF3O2/c1-8-7-16-12(14-8)6-15-10-2-3-11(15)5-9(13)4-10;3-2(4,5)1(6)7/h7,9-11H,2-6,13H2,1H3;(H,6,7)/t9?,10-,11+;
InChIKeyOBMIMRODGUHHML-VVJOLFOZSA-N
XLogP2.54
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid (CID 175846973) is (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid is Cc1csc(CN2[C@@H]3CC[C@H]2CC(N)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OBMIMRODGUHHML-VVJOLFOZSA-N. The full InChI is InChI=1S/C12H19N3S.C2HF3O2/c1-8-7-16-12(14-8)6-15-10-2-3-11(15)5-9(13)4-10;3-2(4,5)1(6)7/h7,9-11H,2-6,13H2,1H3;(H,6,7)/t9?,10-,11+;.
What are the key properties of (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 351.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175846973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).