(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 118742653

IUPAC(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-17-8-9-19-12-15(17)4-6-16(7-5-15)14(18)13-3-10-20-11-13;3-2(4,5)1(6)7/h3,10-11H,2,4-9,12H2,1H3;(H,6,7)
InChIKeyUOXUIKJVJPICQX-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.71
Rot. Bonds2

About (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742653) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742653
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-17-8-9-19-12-15(17)4-6-16(7-5-15)14(18)13-3-10-20-11-13;3-2(4,5)1(6)7/h3,10-11H,2,4-9,12H2,1H3;(H,6,7)
InChIKeyUOXUIKJVJPICQX-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742653) is (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CCN1CCOCC12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UOXUIKJVJPICQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-2-17-8-9-19-12-15(17)4-6-16(7-5-15)14(18)13-3-10-20-11-13;3-2(4,5)1(6)7/h3,10-11H,2,4-9,12H2,1H3;(H,6,7).
What are the key properties of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).