1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C19H28F3N3O4S — CID 155835414

IUPAC1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-14-18-15(12-23-14)11-19-8-4-7-17(13-19)6-3-5-16(21)20(17)9-10-22-2;3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyBNWLNHGATOCZGX-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155835414) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155835414
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-14-18-15(12-23-14)11-19-8-4-7-17(13-19)6-3-5-16(21)20(17)9-10-22-2;3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;(H,6,7)
InChIKeyBNWLNHGATOCZGX-UHFFFAOYSA-N
XLogP3.08
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
4-Methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118744421
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
(3aS,7aS)-1-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825985
2-(2-Methoxyethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155827947
(3aS,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829466
9-(2-Methoxyacetyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155833787
4-(2-Hydroxyethyl)-1-methyl-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 155835899
(3aR,7aR)-4-(2-methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155836352
9-Ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
[6-[(2-Methyl-1,3-thiazol-4-yl)methyl]-6-azaspiro[2.5]octan-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836524

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155835414) is 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is BNWLNHGATOCZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-14-18-15(12-23-14)11-19-8-4-7-17(13-19)6-3-5-16(21)20(17)9-10-22-2;3-2(4,5)1(6)7/h12H,3-11,13H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 451.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).