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

C19H28F3N3O4S — CID 155827947

IUPAC2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC2(CCN(Cc3nc(C)cs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-14-13-23-15(18-14)12-19-8-5-17(6-9-19)4-3-7-20(16(17)21)10-11-22-2;3-2(4,5)1(6)7/h13H,3-12H2,1-2H3;(H,6,7)
InChIKeyXTOJBPWYSGVPGP-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.94
Rot. Bonds5

About 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

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 (PubChem CID 155827947) has the molecular formula C19H28F3N3O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155827947
Molecular FormulaC19H28F3N3O4S
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCCC2(CCN(Cc3nc(C)cs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2S.C2HF3O2/c1-14-13-23-15(18-14)12-19-8-5-17(6-9-19)4-3-7-20(16(17)21)10-11-22-2;3-2(4,5)1(6)7/h13H,3-12H2,1-2H3;(H,6,7)
InChIKeyXTOJBPWYSGVPGP-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742784
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
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
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
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
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
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
9-Methyl-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 155843534
2-(2-Methoxyethyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155846617
8-(2-Ethoxyacetyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155854356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CCCC2(CCN(Cc3nc(C)cs3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XTOJBPWYSGVPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.C2HF3O2/c1-14-13-23-15(18-14)12-19-8-5-17(6-9-19)4-3-7-20(16(17)21)10-11-22-2;3-2(4,5)1(6)7/h13H,3-12H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 451.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155827947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).