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

C13H21N3O2S — CID 131655533

IUPAC9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCOCCN1C2COCC1CN(Cc1nccs1)C2
InChIInChI=1S/C13H21N3O2S/c1-17-4-3-16-11-6-15(7-12(16)10-18-9-11)8-13-14-2-5-19-13/h2,5,11-12H,3-4,6-10H2,1H3
InChIKeyPACPOWZKZNEIEE-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.67
Rot. Bonds5

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

9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 131655533) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID131655533
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCOCCN1C2COCC1CN(Cc1nccs1)C2
InChIInChI=1S/C13H21N3O2S/c1-17-4-3-16-11-6-15(7-12(16)10-18-9-11)8-13-14-2-5-19-13/h2,5,11-12H,3-4,6-10H2,1H3
InChIKeyPACPOWZKZNEIEE-UHFFFAOYSA-N
XLogP0.67
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-Methyl-9-(1,3-thiazol-2-ylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecane
CID 97396369
8-Propan-2-yl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746450
2-Methyl-4-[2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]morpholine
CID 121537085
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)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828138
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
N-(2,2-dimethyl-3-morpholin-4-ylpropyl)-N-(1,3-thiazol-2-ylmethyl)cyclopropanamine
CID 77091916
9-Propan-2-yl-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 131640477
9-(2-Methylpropyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 131653802
4-(1,3-Thiazol-2-ylmethyl)morpholine
CID 57194818
2-Morpholin-4-yl-2-(1,3-thiazol-2-yl)acetonitrile
CID 67532635
4-Piperidin-4-yl-3-(1,3-thiazol-2-yl)morpholine
CID 68381754

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?
The IUPAC name of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 131655533) is 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is COCCN1C2COCC1CN(Cc1nccs1)C2.
What is the InChIKey of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The InChIKey is PACPOWZKZNEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-17-4-3-16-11-6-15(7-12(16)10-18-9-11)8-13-14-2-5-19-13/h2,5,11-12H,3-4,6-10H2,1H3.
What are the key properties of 9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
9-(2-methoxyethyl)-7-(1,3-thiazol-2-ylmethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 283.40 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 131655533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).