1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C19H28F3N3O4S — CID 118742784

IUPAC1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(C)=O)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-13-18-15(11-23-13)9-20-12-17(8-16(20)10-22-3)4-6-19(7-5-17)14(2)21;3-2(4,5)1(6)7/h11,16H,4-10,12H2,1-3H3;(H,6,7)
InChIKeyGQTMHAHBDVHWRJ-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.93
Rot. Bonds4

About 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742784) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118742784
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(C(C)=O)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-13-18-15(11-23-13)9-20-12-17(8-16(20)10-22-3)4-6-19(7-5-17)14(2)21;3-2(4,5)1(6)7/h11,16H,4-10,12H2,1-3H3;(H,6,7)
InChIKeyGQTMHAHBDVHWRJ-UHFFFAOYSA-N
XLogP2.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118742784) is 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(C(C)=O)CC2)CN1Cc1csc(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GQTMHAHBDVHWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-13-18-15(11-23-13)9-20-12-17(8-16(20)10-22-3)4-6-19(7-5-17)14(2)21;3-2(4,5)1(6)7/h11,16H,4-10,12H2,1-3H3;(H,6,7).
What are the key properties of 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).