2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane

C17H21FN4O2S — CID 131659342

IUPAC2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCc1nc(COCCC2CCOC23CN(c2ncc(F)cn2)C3)cs1
InChIInChI=1S/C17H21FN4O2S/c1-12-21-15(9-25-12)8-23-4-2-13-3-5-24-17(13)10-22(11-17)16-19-6-14(18)7-20-16/h6-7,9,13H,2-5,8,10-11H2,1H3
InChIKeyQOQQRDQHOUJXLS-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.58
Rot. Bonds6

About 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane

2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 131659342) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
PubChem CID131659342
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
SMILESCc1nc(COCCC2CCOC23CN(c2ncc(F)cn2)C3)cs1
InChIInChI=1S/C17H21FN4O2S/c1-12-21-15(9-25-12)8-23-4-2-13-3-5-24-17(13)10-22(11-17)16-19-6-14(18)7-20-16/h6-7,9,13H,2-5,8,10-11H2,1H3
InChIKeyQOQQRDQHOUJXLS-UHFFFAOYSA-N
XLogP2.58
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.58
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

(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97475010
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97476639
(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97477174
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124240781
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 124807570
(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole
CID 124810936
(8R)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124810971
(8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
CID 124810972
(3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124811301
(3S,3aS,6aR)-1-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
CID 124811538
(8S)-2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124813160
(8R)-2-(5-fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane
CID 124813161

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane (CID 131659342) is 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane is Cc1nc(COCCC2CCOC23CN(c2ncc(F)cn2)C3)cs1.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?
The InChIKey is QOQQRDQHOUJXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-12-21-15(9-25-12)8-23-4-2-13-3-5-24-17(13)10-22(11-17)16-19-6-14(18)7-20-16/h6-7,9,13H,2-5,8,10-11H2,1H3.
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?
2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 364.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 131659342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).