2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C17H26F3N3O5S2 — CID 155845733

IUPAC2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3nccs3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S2.C2HF3O2/c1-21-11-13-9-15(12-18(13)23(2,19)20)3-6-17(7-4-15)10-14-16-5-8-22-14;3-2(4,5)1(6)7/h5,8,13H,3-4,6-7,9-12H2,1-2H3;(H,6,7)
InChIKeySBQMZIQCFQSYIV-UHFFFAOYSA-N
MW473.54 g/mol
LogP2.04
Rot. Bonds5

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

2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155845733) has the molecular formula C17H26F3N3O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155845733
Molecular FormulaC17H26F3N3O5S2
Molecular Weight473.54 g/mol
Exact Mass473.13
IUPAC Name2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(Cc3nccs3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O3S2.C2HF3O2/c1-21-11-13-9-15(12-18(13)23(2,19)20)3-6-17(7-4-15)10-14-16-5-8-22-14;3-2(4,5)1(6)7/h5,8,13H,3-4,6-7,9-12H2,1-2H3;(H,6,7)
InChIKeySBQMZIQCFQSYIV-UHFFFAOYSA-N
XLogP2.04
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155845733) is 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(Cc3nccs3)CC2)CN1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is SBQMZIQCFQSYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S2.C2HF3O2/c1-21-11-13-9-15(12-18(13)23(2,19)20)3-6-17(7-4-15)10-14-16-5-8-22-14;3-2(4,5)1(6)7/h5,8,13H,3-4,6-7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).