1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone

C18H20F3N3O3S — CID 71790423

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone
SMILESCN(CC(=O)N1CCC2(CC1)OCCO2)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C18H20F3N3O3S/c1-23(11-14(25)24-7-5-17(6-8-24)26-9-10-27-17)16-22-15-12(18(19,20)21)3-2-4-13(15)28-16/h2-4H,5-11H2,1H3
InChIKeyIVUVXZLUKLPUPR-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.12
Rot. Bonds3

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone (PubChem CID 71790423) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone
PubChem CID71790423
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone
SMILESCN(CC(=O)N1CCC2(CC1)OCCO2)c1nc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C18H20F3N3O3S/c1-23(11-14(25)24-7-5-17(6-8-24)26-9-10-27-17)16-22-15-12(18(19,20)21)3-2-4-13(15)28-16/h2-4H,5-11H2,1H3
InChIKeyIVUVXZLUKLPUPR-UHFFFAOYSA-N
XLogP3.12
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.12
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-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone (CID 71790423) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone is CN(CC(=O)N1CCC2(CC1)OCCO2)c1nc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone?
The InChIKey is IVUVXZLUKLPUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-23(11-14(25)24-7-5-17(6-8-24)26-9-10-27-17)16-22-15-12(18(19,20)21)3-2-4-13(15)28-16/h2-4H,5-11H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone has a molecular weight of 415.44 g/mol, XLogP of 3.12, 3 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-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]ethanone is sourced from PubChem (CID 71790423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).