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

C17H24F3N3O3S — CID 118742484

IUPAC1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.C2HF3O2/c1-16-8-9-17(2)15(14(16)19)4-6-18(7-5-15)11-13-3-10-20-12-13;3-2(4,5)1(6)7/h3,10,12H,4-9,11H2,1-2H3;(H,6,7)
InChIKeyDZVXJSJFXAKVKG-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.12
Rot. Bonds2

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

1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 118742484) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID118742484
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3OS.C2HF3O2/c1-16-8-9-17(2)15(14(16)19)4-6-18(7-5-15)11-13-3-10-20-12-13;3-2(4,5)1(6)7/h3,10,12H,4-9,11H2,1-2H3;(H,6,7)
InChIKeyDZVXJSJFXAKVKG-UHFFFAOYSA-N
XLogP2.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746304
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845816
3-(3-fluorophenyl)-7-methyl-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171695017
1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373388
1'-(thiophen-3-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155841078
9-(thiophen-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833216
7-ethyl-3-methyl-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825367
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849345

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 118742484) is 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CN1CCN(C)C2(CCN(Cc3ccsc3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is DZVXJSJFXAKVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS.C2HF3O2/c1-16-8-9-17(2)15(14(16)19)4-6-18(7-5-15)11-13-3-10-20-12-13;3-2(4,5)1(6)7/h3,10,12H,4-9,11H2,1-2H3;(H,6,7).
What are the key properties of 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 407.46 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).