(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

C18H23N3O2S — CID 97419554

IUPAC(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C18H23N3O2S/c1-2-6-19-15(4-1)12-22-16-10-18(23-13-16)5-3-8-21(14-18)11-17-20-7-9-24-17/h1-2,4,6-7,9,16H,3,5,8,10-14H2/t16-,18+/m1/s1
InChIKeyMQERVVZZTCHKCH-AEFFLSMTSA-N
MW345.47 g/mol
LogP2.88
Rot. Bonds5

About (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419554) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419554
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
SMILESc1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1
InChIInChI=1S/C18H23N3O2S/c1-2-6-19-15(4-1)12-22-16-10-18(23-13-16)5-3-8-21(14-18)11-17-20-7-9-24-17/h1-2,4,6-7,9,16H,3,5,8,10-14H2/t16-,18+/m1/s1
InChIKeyMQERVVZZTCHKCH-AEFFLSMTSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842781
(3S,5S)-3-pyridin-2-yloxy-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419752
(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97420018
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419620
(3S,5S)-7-(furan-3-ylmethyl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97477552
phenyl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97474956
(3R)-8-methyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419146
2-cyclopropyl-1-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97476636
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155844223
(3R,5S)-9-(6-methoxypyrimidin-4-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97486863
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419621

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane (CID 97419554) is (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is c1ccc(CO[C@H]2CO[C@@]3(CCCN(Cc4nccs4)C3)C2)nc1.
What is the InChIKey of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is MQERVVZZTCHKCH-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-6-19-15(4-1)12-22-16-10-18(23-13-16)5-3-8-21(14-18)11-17-20-7-9-24-17/h1-2,4,6-7,9,16H,3,5,8,10-14H2/t16-,18+/m1/s1.
What are the key properties of (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 345.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).