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

C18H25F6N3O5S — CID 155826529

IUPAC9-(2-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1C2COCC1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3OS.2C2HF3O2/c1-11(2)5-17-12-6-16(7-13(17)10-18-9-12)8-14-15-3-4-19-14;2*3-2(4,5)1(6)7/h3-4,11-13H,5-10H2,1-2H3;2*(H,6,7)
InChIKeyIJOQAJMMORHPAI-UHFFFAOYSA-N
MW509.47 g/mol
LogP2.95
Rot. Bonds4

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

9-(2-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826529) has the molecular formula C18H25F6N3O5S and a molecular weight of 509.47 g/mol. Its IUPAC name is 9-(2-methylpropyl)-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-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826529
Molecular FormulaC18H25F6N3O5S
Molecular Weight509.47 g/mol
Exact Mass509.14
IUPAC Name9-(2-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CN1C2COCC1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3OS.2C2HF3O2/c1-11(2)5-17-12-6-16(7-13(17)10-18-9-12)8-14-15-3-4-19-14;2*3-2(4,5)1(6)7/h3-4,11-13H,5-10H2,1-2H3;2*(H,6,7)
InChIKeyIJOQAJMMORHPAI-UHFFFAOYSA-N
XLogP2.95
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-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-(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
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
9-(Oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155849931
7-Methoxy-9-(1,3-thiazol-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 155860305
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155862767
3-Methylsulfonyl-7-(1,3-thiazol-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 155865664

Frequently Asked Questions

What is the IUPAC name of 9-(2-methylpropyl)-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-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155826529) is 9-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1C2COCC1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(2-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IJOQAJMMORHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.2C2HF3O2/c1-11(2)5-17-12-6-16(7-13(17)10-18-9-12)8-14-15-3-4-19-14;2*3-2(4,5)1(6)7/h3-4,11-13H,5-10H2,1-2H3;2*(H,6,7).
What are the key properties of 9-(2-methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)?
9-(2-methylpropyl)-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 509.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylpropyl)-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 155826529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).