1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C17H24F3N3O5S — CID 155854946

IUPAC1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CN(Cc3csc(C)n3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-12-16-14(8-22-12)7-17-3-6-21-15(9-17)10-18(13(2)19)4-5-20-11-15;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyNHKNUYYJJPANPE-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.53
Rot. Bonds2

About 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155854946) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155854946
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CN(Cc3csc(C)n3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-12-16-14(8-22-12)7-17-3-6-21-15(9-17)10-18(13(2)19)4-5-20-11-15;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7)
InChIKeyNHKNUYYJJPANPE-UHFFFAOYSA-N
XLogP1.53
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155854946) is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOCC2(CN(Cc3csc(C)n3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NHKNUYYJJPANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-12-16-14(8-22-12)7-17-3-6-21-15(9-17)10-18(13(2)19)4-5-20-11-15;3-2(4,5)1(6)7/h8H,3-7,9-11H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).