4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

C14H16F3N3O2S — CID 90251748

IUPAC4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1nccs1)=NO2
InChIInChI=1S/C14H16F3N3O2S/c15-14(16,17)2-1-11(21)20-6-3-13(4-7-20)9-10(19-22-13)12-18-5-8-23-12/h5,8H,1-4,6-7,9H2
InChIKeyHSNJEZQEWZXYKE-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.97
Rot. Bonds3

About 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one

4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (PubChem CID 90251748) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
PubChem CID90251748
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1nccs1)=NO2
InChIInChI=1S/C14H16F3N3O2S/c15-14(16,17)2-1-11(21)20-6-3-13(4-7-20)9-10(19-22-13)12-18-5-8-23-12/h5,8H,1-4,6-7,9H2
InChIKeyHSNJEZQEWZXYKE-UHFFFAOYSA-N
XLogP2.97
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one (CID 90251748) is 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC2(CC1)CC(c1nccs1)=NO2.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
The InChIKey is HSNJEZQEWZXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c15-14(16,17)2-1-11(21)20-6-3-13(4-7-20)9-10(19-22-13)12-18-5-8-23-12/h5,8H,1-4,6-7,9H2.
What are the key properties of 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one has a molecular weight of 347.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one is sourced from PubChem (CID 90251748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).