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

C17H25F3N4O3S — CID 155826377

IUPAC1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.C2HF3O2/c1-3-19-10-9-17(2)14(20)15(19)4-7-18(8-5-15)12-13-16-6-11-21-13;3-2(4,5)1(6)7/h6,11H,3-5,7-10,12H2,1-2H3;(H,6,7)
InChIKeyUGLXYYXTFHCXON-UHFFFAOYSA-N
MW422.47 g/mol
LogP1.90
Rot. Bonds3

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

1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155826377) has the molecular formula C17H25F3N4O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155826377
Molecular FormulaC17H25F3N4O3S
Molecular Weight422.47 g/mol
Exact Mass422.16
IUPAC Name1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.C2HF3O2/c1-3-19-10-9-17(2)14(20)15(19)4-7-18(8-5-15)12-13-16-6-11-21-13;3-2(4,5)1(6)7/h6,11H,3-5,7-10,12H2,1-2H3;(H,6,7)
InChIKeyUGLXYYXTFHCXON-UHFFFAOYSA-N
XLogP1.90
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Methyl-4-(2-methylpropyl)-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742517
1-Methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742899
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743510
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743530
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743531
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
2,2,2-Trifluoro-1-[4-[4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110289816
N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110715714
1-Prop-2-enyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155829877

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155826377) is 1-ethyl-4-methyl-9-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CCN1CCN(C)C(=O)C12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is UGLXYYXTFHCXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.C2HF3O2/c1-3-19-10-9-17(2)14(20)15(19)4-7-18(8-5-15)12-13-16-6-11-21-13;3-2(4,5)1(6)7/h6,11H,3-5,7-10,12H2,1-2H3;(H,6,7).
What are the key properties of 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).