9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C16H20FN5OS — CID 97450808

IUPAC9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1
InChIInChI=1S/C16H20FN5OS/c17-13-9-19-15(20-10-13)22-4-1-16(2-5-22)12-21(6-7-23-16)11-14-18-3-8-24-14/h3,8-10H,1-2,4-7,11-12H2
InChIKeyDAAQLEHFFASKCR-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.94
Rot. Bonds3

About 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97450808) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97450808
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESFc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1
InChIInChI=1S/C16H20FN5OS/c17-13-9-19-15(20-10-13)22-4-1-16(2-5-22)12-21(6-7-23-16)11-14-18-3-8-24-14/h3,8-10H,1-2,4-7,11-12H2
InChIKeyDAAQLEHFFASKCR-UHFFFAOYSA-N
XLogP1.94
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97450808) is 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is Fc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.
What is the InChIKey of 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is DAAQLEHFFASKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS/c17-13-9-19-15(20-10-13)22-4-1-16(2-5-22)12-21(6-7-23-16)11-14-18-3-8-24-14/h3,8-10H,1-2,4-7,11-12H2.
What are the key properties of 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 349.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoropyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97450808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).