(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O3S — CID 118742656

IUPAC(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-2-17-8-3-5-15(17)6-9-16(10-7-15)14(18)13-4-11-19-12-13;3-2(4,5)1(6)7/h4,11-12H,2-3,5-10H2,1H3;(H,6,7)
InChIKeyYLXHBOULKWCVMJ-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.47
Rot. Bonds2

About (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742656) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118742656
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCCC12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-2-17-8-3-5-15(17)6-9-16(10-7-15)14(18)13-4-11-19-12-13;3-2(4,5)1(6)7/h4,11-12H,2-3,5-10H2,1H3;(H,6,7)
InChIKeyYLXHBOULKWCVMJ-UHFFFAOYSA-N
XLogP3.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 118742656) is (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CCN1CCCC12CCN(C(=O)c1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YLXHBOULKWCVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.C2HF3O2/c1-2-17-8-3-5-15(17)6-9-16(10-7-15)14(18)13-4-11-19-12-13;3-2(4,5)1(6)7/h4,11-12H,2-3,5-10H2,1H3;(H,6,7).
What are the key properties of (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 392.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).