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

C15H19F2N3O2S — CID 118546627

IUPAC4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
SMILESCC(F)(F)CCC(=O)N1CCC2(CC1)CC(c1nccs1)=NO2
InChIInChI=1S/C15H19F2N3O2S/c1-14(16,17)3-2-12(21)20-7-4-15(5-8-20)10-11(19-22-15)13-18-6-9-23-13/h6,9H,2-5,7-8,10H2,1H3
InChIKeyUEKDJYDXQQNPOY-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.06
Rot. Bonds4

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

4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one (PubChem CID 118546627) has the molecular formula C15H19F2N3O2S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
PubChem CID118546627
Molecular FormulaC15H19F2N3O2S
Molecular Weight343.40 g/mol
Exact Mass343.12
IUPAC Name4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one
SMILESCC(F)(F)CCC(=O)N1CCC2(CC1)CC(c1nccs1)=NO2
InChIInChI=1S/C15H19F2N3O2S/c1-14(16,17)3-2-12(21)20-7-4-15(5-8-20)10-11(19-22-15)13-18-6-9-23-13/h6,9H,2-5,7-8,10H2,1H3
InChIKeyUEKDJYDXQQNPOY-UHFFFAOYSA-N
XLogP3.06
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
The IUPAC name of 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one (CID 118546627) is 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one.
What is the SMILES notation for 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
The canonical SMILES for 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one is CC(F)(F)CCC(=O)N1CCC2(CC1)CC(c1nccs1)=NO2.
What is the InChIKey of 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
The InChIKey is UEKDJYDXQQNPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2S/c1-14(16,17)3-2-12(21)20-7-4-15(5-8-20)10-11(19-22-15)13-18-6-9-23-13/h6,9H,2-5,7-8,10H2,1H3.
What are the key properties of 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one?
4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one has a molecular weight of 343.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[3-(1,3-thiazol-2-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentan-1-one is sourced from PubChem (CID 118546627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).