1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 155829201

IUPAC1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3ccsc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-13(18)17-5-2-4-15(12-17)11-16(6-7-19-15)9-14-3-8-20-10-14;3-2(4,5)1(6)7/h3,8,10H,2,4-7,9,11-12H2,1H3;(H,6,7)
InChIKeySUCYOKRKYPGQIN-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.59
Rot. Bonds2

About 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829201) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155829201
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3ccsc3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-13(18)17-5-2-4-15(12-17)11-16(6-7-19-15)9-14-3-8-20-10-14;3-2(4,5)1(6)7/h3,8,10H,2,4-7,9,11-12H2,1H3;(H,6,7)
InChIKeySUCYOKRKYPGQIN-UHFFFAOYSA-N
XLogP2.59
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155829201) is 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCCC2(CN(Cc3ccsc3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SUCYOKRKYPGQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-13(18)17-5-2-4-15(12-17)11-16(6-7-19-15)9-14-3-8-20-10-14;3-2(4,5)1(6)7/h3,8,10H,2,4-7,9,11-12H2,1H3;(H,6,7).
What are the key properties of 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).