9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)

C17H23F6N3O6S — CID 155828138

IUPAC9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C2COCC1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2S.2C2HF3O2/c1-17-4-3-16-11-6-15(7-12(16)10-18-9-11)8-13-14-2-5-19-13;2*3-2(4,5)1(6)7/h2,5,11-12H,3-4,6-10H2,1H3;2*(H,6,7)
InChIKeyVSIMNPRZPDCHMG-UHFFFAOYSA-N
MW511.44 g/mol
LogP1.94
Rot. Bonds5

About 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)

9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828138) has the molecular formula C17H23F6N3O6S and a molecular weight of 511.44 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828138
Molecular FormulaC17H23F6N3O6S
Molecular Weight511.44 g/mol
Exact Mass511.12
IUPAC Name9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C2COCC1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2S.2C2HF3O2/c1-17-4-3-16-11-6-15(7-12(16)10-18-9-11)8-13-14-2-5-19-13;2*3-2(4,5)1(6)7/h2,5,11-12H,3-4,6-10H2,1H3;2*(H,6,7)
InChIKeyVSIMNPRZPDCHMG-UHFFFAOYSA-N
XLogP1.94
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746449
4-[4-[2-(1,3-Thiazol-2-yl)pyrrolidin-1-yl]butyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154885131
9-(2-Methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826529
9-(2-Methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 155827793
9-(Cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829871
9-(Cyclopropylmethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832993
7-(Cyclopropylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 155834623
2-[(4aR,7aS)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155847739
7-Methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 155860305
3-Methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 155865664
9-Propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171672468

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155828138) is 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) is COCCN1C2COCC1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VSIMNPRZPDCHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.2C2HF3O2/c1-17-4-3-16-11-6-15(7-12(16)10-18-9-11)8-13-14-2-5-19-13;2*3-2(4,5)1(6)7/h2,5,11-12H,3-4,6-10H2,1H3;2*(H,6,7).
What are the key properties of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 511.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).