5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane

C18H23N3O2S — CID 131651705

IUPAC5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCc1nc(CN2CCOC3CCC2C3OCc2cccnc2)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-20-15(12-24-13)10-21-7-8-22-17-5-4-16(21)18(17)23-11-14-3-2-6-19-9-14/h2-3,6,9,12,16-18H,4-5,7-8,10-11H2,1H3
InChIKeyKIGYBLTZKPGWGK-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.80
Rot. Bonds5

About 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane

5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 131651705) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID131651705
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCc1nc(CN2CCOC3CCC2C3OCc2cccnc2)cs1
InChIInChI=1S/C18H23N3O2S/c1-13-20-15(12-24-13)10-21-7-8-22-17-5-4-16(21)18(17)23-11-14-3-2-6-19-9-14/h2-3,6,9,12,16-18H,4-5,7-8,10-11H2,1H3
InChIKeyKIGYBLTZKPGWGK-UHFFFAOYSA-N
XLogP2.80
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4aS,7S,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365961
(1S,6S,9R)-9-(pyridin-4-ylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124801569
(4aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-3-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131654225
9-(cyclopropylmethoxy)-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131655311
(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812368
9-(pyridin-3-ylmethoxy)-5-(pyridin-2-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155841529
5-[(5-ethylfuran-2-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832797
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815
(5-methylthiadiazol-4-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679884
(1S,6S,9R)-N,N-dimethyl-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide
CID 98812239
furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane (CID 131651705) is 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane is Cc1nc(CN2CCOC3CCC2C3OCc2cccnc2)cs1.
What is the InChIKey of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is KIGYBLTZKPGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-20-15(12-24-13)10-21-7-8-22-17-5-4-16(21)18(17)23-11-14-3-2-6-19-9-14/h2-3,6,9,12,16-18H,4-5,7-8,10-11H2,1H3.
What are the key properties of 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane?
5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 345.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 131651705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).