(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid

C22H22F3N3O5S — CID 158744892

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccsn3)c3ccccc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3S.C2HF3O2/c1-22-13-8-15(9-14(22)12-25-11-13)26-20(24)17-10-23(19-6-7-27-21-19)18-5-3-2-4-16(17)18;3-2(4,5)1(6)7/h2-7,10,13-15H,8-9,11-12H2,1H3;(H,6,7)
InChIKeyNJAMZTQFNWHYTB-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.74
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 158744892) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID158744892
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3ccsn3)c3ccccc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N3O3S.C2HF3O2/c1-22-13-8-15(9-14(22)12-25-11-13)26-20(24)17-10-23(19-6-7-27-21-19)18-5-3-2-4-16(17)18;3-2(4,5)1(6)7/h2-7,10,13-15H,8-9,11-12H2,1H3;(H,6,7)
InChIKeyNJAMZTQFNWHYTB-UHFFFAOYSA-N
XLogP3.74
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 158744892) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid is CN1C2COCC1CC(OC(=O)c1cn(-c3ccsn3)c3ccccc13)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NJAMZTQFNWHYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S.C2HF3O2/c1-22-13-8-15(9-14(22)12-25-11-13)26-20(24)17-10-23(19-6-7-27-21-19)18-5-3-2-4-16(17)18;3-2(4,5)1(6)7/h2-7,10,13-15H,8-9,11-12H2,1H3;(H,6,7).
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 497.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(1,2-thiazol-3-yl)indole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158744892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).