1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C18H26F3N3O3S — CID 118742291

IUPAC1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3OS.C2HF3O2/c1-3-19-10-9-17(2)15(20)16(19)5-7-18(8-6-16)12-14-4-11-21-13-14;3-2(4,5)1(6)7/h4,11,13H,3,5-10,12H2,1-2H3;(H,6,7)
InChIKeyJNNZEDJJQLUKKO-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.51
Rot. Bonds3

About 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 118742291) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID118742291
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC Name1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3OS.C2HF3O2/c1-3-19-10-9-17(2)15(20)16(19)5-7-18(8-6-16)12-14-4-11-21-13-14;3-2(4,5)1(6)7/h4,11,13H,3,5-10,12H2,1-2H3;(H,6,7)
InChIKeyJNNZEDJJQLUKKO-UHFFFAOYSA-N
XLogP2.51
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 118742291) is 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CCN1CCN(C)C(=O)C12CCN(Cc1ccsc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JNNZEDJJQLUKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.C2HF3O2/c1-3-19-10-9-17(2)15(20)16(19)5-7-18(8-6-16)12-14-4-11-21-13-14;3-2(4,5)1(6)7/h4,11,13H,3,5-10,12H2,1-2H3;(H,6,7).
What are the key properties of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 421.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).