8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H24F3N3O4S2 — CID 155863750

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(C2)OCCC3COCc2csc(C)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2S2.C2HF3O2/c1-12-8-24-16(18-12)5-20-10-17(11-20)14(3-4-22-17)6-21-7-15-9-23-13(2)19-15;3-2(4,5)1(6)7/h8-9,14H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyRKTWWSLYAHWLSG-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.66
Rot. Bonds6

About 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155863750) has the molecular formula C19H24F3N3O4S2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155863750
Molecular FormulaC19H24F3N3O4S2
Molecular Weight479.55 g/mol
Exact Mass479.12
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CC3(C2)OCCC3COCc2csc(C)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2S2.C2HF3O2/c1-12-8-24-16(18-12)5-20-10-17(11-20)14(3-4-22-17)6-21-7-15-9-23-13(2)19-15;3-2(4,5)1(6)7/h8-9,14H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyRKTWWSLYAHWLSG-UHFFFAOYSA-N
XLogP3.66
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155863750) is 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Cc1csc(CN2CC3(C2)OCCC3COCc2csc(C)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is RKTWWSLYAHWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2.C2HF3O2/c1-12-8-24-16(18-12)5-20-10-17(11-20)14(3-4-22-17)6-21-7-15-9-23-13(2)19-15;3-2(4,5)1(6)7/h8-9,14H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 479.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).