1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C20H29F3N2O4S — CID 155829905

IUPAC1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-15-4-5-16(23-15)14-19-10-3-7-18(9-11-19)8-6-17(21)20(18)12-13-22-2;3-2(4,5)1(6)7/h4-5H,3,6-14H2,1-2H3;(H,6,7)
InChIKeySLWXVARLHHFVBV-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.68
Rot. Bonds5

About 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829905) has the molecular formula C20H29F3N2O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829905
Molecular FormulaC20H29F3N2O4S
Molecular Weight450.52 g/mol
Exact Mass450.18
IUPAC Name1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2S.C2HF3O2/c1-15-4-5-16(23-15)14-19-10-3-7-18(9-11-19)8-6-17(21)20(18)12-13-22-2;3-2(4,5)1(6)7/h4-5H,3,6-14H2,1-2H3;(H,6,7)
InChIKeySLWXVARLHHFVBV-UHFFFAOYSA-N
XLogP3.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(5-Methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742266
N,N-dimethyl-2-[2-oxo-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742435
N,N-dimethyl-2-[8-[(5-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742439
1-[2-(2-Methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743053
1-[1-(2-Methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743061
2-(2-Methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743505
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745560
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021798
(3aR,7aR)-5-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 127022892
(5S,10S)-10-ethyl-1-methyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023632
(3aR,7aR)-4-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825204
2-Methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155825434

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155829905) is 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CCC12CCCN(Cc1ccc(C)s1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SLWXVARLHHFVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.C2HF3O2/c1-15-4-5-16(23-15)14-19-10-3-7-18(9-11-19)8-6-17(21)20(18)12-13-22-2;3-2(4,5)1(6)7/h4-5H,3,6-14H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 450.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).