1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

C15H19F3N2O4S — CID 47842429

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC3(CC2)OCCO3)C(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O4S/c1-10-9-25-12(19-10)14(22,15(16,17)18)8-11(21)20-4-2-13(3-5-20)23-6-7-24-13/h9,22H,2-8H2,1H3
InChIKeyBUWLTICQWDDPBO-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.96
Rot. Bonds3

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (PubChem CID 47842429) has the molecular formula C15H19F3N2O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
PubChem CID47842429
Molecular FormulaC15H19F3N2O4S
Molecular Weight380.39 g/mol
Exact Mass380.10
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
SMILESCc1csc(C(O)(CC(=O)N2CCC3(CC2)OCCO3)C(F)(F)F)n1
InChIInChI=1S/C15H19F3N2O4S/c1-10-9-25-12(19-10)14(22,15(16,17)18)8-11(21)20-4-2-13(3-5-20)23-6-7-24-13/h9,22H,2-8H2,1H3
InChIKeyBUWLTICQWDDPBO-UHFFFAOYSA-N
XLogP1.96
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-Dimethylmorpholin-4-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47800889
4,4,4-Trifluoro-3-hydroxy-1-(2-methylmorpholin-4-yl)-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 47803848
4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 47803864
(3R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52535740
(3S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52535741
(3S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52535743
(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2R)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52910530
(3S)-4,4,4-trifluoro-3-hydroxy-1-[(2R)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52910531
(3R)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52910532
(3S)-4,4,4-trifluoro-3-hydroxy-1-[(2S)-2-methylmorpholin-4-yl]-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 52910533
4,4,4-Trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 56079491
Ethyl 1-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]piperidine-3-carboxylate
CID 56079865

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one (CID 47842429) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is Cc1csc(C(O)(CC(=O)N2CCC3(CC2)OCCO3)C(F)(F)F)n1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
The InChIKey is BUWLTICQWDDPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4S/c1-10-9-25-12(19-10)14(22,15(16,17)18)8-11(21)20-4-2-13(3-5-20)23-6-7-24-13/h9,22H,2-8H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one has a molecular weight of 380.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 47842429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).