(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

C17H22N4O2S — CID 124805764

IUPAC(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCc1nnc(N2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)s1
InChIInChI=1S/C17H22N4O2S/c1-13-19-20-16(24-13)21-11-17(12-21)15(5-9-23-17)4-8-22-10-14-2-6-18-7-3-14/h2-3,6-7,15H,4-5,8-12H2,1H3/t15-/m0/s1
InChIKeyBWNOYMMKBWXIIZ-HNNXBMFYSA-N
MW346.46 g/mol
LogP2.44
Rot. Bonds6

About (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane

(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124805764) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID124805764
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCc1nnc(N2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)s1
InChIInChI=1S/C17H22N4O2S/c1-13-19-20-16(24-13)21-11-17(12-21)15(5-9-23-17)4-8-22-10-14-2-6-18-7-3-14/h2-3,6-7,15H,4-5,8-12H2,1H3/t15-/m0/s1
InChIKeyBWNOYMMKBWXIIZ-HNNXBMFYSA-N
XLogP2.44
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-(2-pyridin-3-yloxyethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124811935
(8S)-2-[(4-methoxyphenyl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124794176
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-(pyridin-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 124806524
(4-methylphenyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124822248
(8R)-2-[(1-ethylpyrazol-4-yl)methyl]-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124830836
(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-2-(pyridin-3-ylmethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124790929
8-[(3-fluoro-2-pyridinyl)oxymethyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octane
CID 131660991
[(8R)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(thian-4-yl)methanone
CID 124794370
(6-methyl-2-pyridinyl)-[(8S)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124811684
4-[2-(pyridin-4-ylmethoxy)ethyl]-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decane
CID 133141462
8-methylsulfonyl-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane
CID 133137089
(1-methylpyrazol-3-yl)-[8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131654719

Frequently Asked Questions

What is the IUPAC name of (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane (CID 124805764) is (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is Cc1nnc(N2CC3(C2)OCC[C@@H]3CCOCc2ccncc2)s1.
What is the InChIKey of (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is BWNOYMMKBWXIIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-19-20-16(24-13)21-11-17(12-21)15(5-9-23-17)4-8-22-10-14-2-6-18-7-3-14/h2-3,6-7,15H,4-5,8-12H2,1H3/t15-/m0/s1.
What are the key properties of (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane?
(8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 346.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-8-[2-(pyridin-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124805764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).