[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C18H25F3N2O5S — CID 118742303

IUPAC[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CN(C(=O)c1cccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-20-10-8-17-6-4-16(5-7-17)13-18(9-11-21-16)15(19)14-3-2-12-22-14;3-2(4,5)1(6)7/h2-3,12H,4-11,13H2,1H3;(H,6,7)
InChIKeyGKNSMLPOJLVTKW-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.33
Rot. Bonds4

About [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742303) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742303
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Name[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CN(C(=O)c1cccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O3S.C2HF3O2/c1-20-10-8-17-6-4-16(5-7-17)13-18(9-11-21-16)15(19)14-3-2-12-22-14;3-2(4,5)1(6)7/h2-3,12H,4-11,13H2,1H3;(H,6,7)
InChIKeyGKNSMLPOJLVTKW-UHFFFAOYSA-N
XLogP2.33
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742303) is [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is COCCN1CCC2(CC1)CN(C(=O)c1cccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GKNSMLPOJLVTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S.C2HF3O2/c1-20-10-8-17-6-4-16(5-7-17)13-18(9-11-21-16)15(19)14-3-2-12-22-14;3-2(4,5)1(6)7/h2-3,12H,4-11,13H2,1H3;(H,6,7).
What are the key properties of [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 438.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).