2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 118743505

IUPAC2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCN(Cc3cccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-20-11-10-18-9-6-16(15(18)19)4-7-17(8-5-16)13-14-3-2-12-21-14;3-2(4,5)1(6)7/h2-3,12H,4-11,13H2,1H3;(H,6,7)
InChIKeyJGFWNNAGVXHSAR-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.84
Rot. Bonds5

About 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743505) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743505
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCN(Cc3cccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-20-11-10-18-9-6-16(15(18)19)4-7-17(8-5-16)13-14-3-2-12-21-14;3-2(4,5)1(6)7/h2-3,12H,4-11,13H2,1H3;(H,6,7)
InChIKeyJGFWNNAGVXHSAR-UHFFFAOYSA-N
XLogP2.84
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118743505) is 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is COCCN1CCC2(CCN(Cc3cccs3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JGFWNNAGVXHSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-20-11-10-18-9-6-16(15(18)19)4-7-17(8-5-16)13-14-3-2-12-21-14;3-2(4,5)1(6)7/h2-3,12H,4-11,13H2,1H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).