1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone

C19H21FN2O3S2 — CID 16900637

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(SCc2ccccc2F)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H21FN2O3S2/c20-16-4-2-1-3-14(16)12-26-18-21-15(13-27-18)11-17(23)22-7-5-19(6-8-22)24-9-10-25-19/h1-4,13H,5-12H2
InChIKeyACPJMIJGJXJHHJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.48
Rot. Bonds5

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone (PubChem CID 16900637) has the molecular formula C19H21FN2O3S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
PubChem CID16900637
Molecular FormulaC19H21FN2O3S2
Molecular Weight408.52 g/mol
Exact Mass408.10
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(SCc2ccccc2F)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H21FN2O3S2/c20-16-4-2-1-3-14(16)12-26-18-21-15(13-27-18)11-17(23)22-7-5-19(6-8-22)24-9-10-25-19/h1-4,13H,5-12H2
InChIKeyACPJMIJGJXJHHJ-UHFFFAOYSA-N
XLogP3.48
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone (CID 16900637) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(SCc2ccccc2F)n1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
The InChIKey is ACPJMIJGJXJHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S2/c20-16-4-2-1-3-14(16)12-26-18-21-15(13-27-18)11-17(23)22-7-5-19(6-8-22)24-9-10-25-19/h1-4,13H,5-12H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 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)-2-[2-[(2-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 16900637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).