6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C15H20F3N3O5S2 — CID 118744259

IUPAC6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3S2.C2HF3O2/c1-14-7-12(17)16(11-3-6-20-8-11)10-13(14)4-5-15(9-13)21(2,18)19;3-2(4,5)1(6)7/h3,6,8H,4-5,7,9-10H2,1-2H3;(H,6,7)
InChIKeyCJZTXRPBOAXREM-UHFFFAOYSA-N
MW443.47 g/mol
LogP1.06
Rot. Bonds2

About 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118744259) has the molecular formula C15H20F3N3O5S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118744259
Molecular FormulaC15H20F3N3O5S2
Molecular Weight443.47 g/mol
Exact Mass443.08
IUPAC Name6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N3O3S2.C2HF3O2/c1-14-7-12(17)16(11-3-6-20-8-11)10-13(14)4-5-15(9-13)21(2,18)19;3-2(4,5)1(6)7/h3,6,8H,4-5,7,9-10H2,1-2H3;(H,6,7)
InChIKeyCJZTXRPBOAXREM-UHFFFAOYSA-N
XLogP1.06
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118744259) is 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2ccsc2)CC12CCN(S(C)(=O)=O)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is CJZTXRPBOAXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2.C2HF3O2/c1-14-7-12(17)16(11-3-6-20-8-11)10-13(14)4-5-15(9-13)21(2,18)19;3-2(4,5)1(6)7/h3,6,8H,4-5,7,9-10H2,1-2H3;(H,6,7).
What are the key properties of 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).