1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C18H26F3N3O4S — CID 118745102

IUPAC1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-21-11-10-19-15(20)3-5-16(19)4-2-8-18(9-6-16)13-14-17-7-12-22-14;3-2(4,5)1(6)7/h7,12H,2-6,8-11,13H2,1H3;(H,6,7)
InChIKeyLCXUOYFBHRLLAU-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.77
Rot. Bonds5

About 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118745102) has the molecular formula C18H26F3N3O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118745102
Molecular FormulaC18H26F3N3O4S
Molecular Weight437.48 g/mol
Exact Mass437.16
IUPAC Name1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O2S.C2HF3O2/c1-21-11-10-19-15(20)3-5-16(19)4-2-8-18(9-6-16)13-14-17-7-12-22-14;3-2(4,5)1(6)7/h7,12H,2-6,8-11,13H2,1H3;(H,6,7)
InChIKeyLCXUOYFBHRLLAU-UHFFFAOYSA-N
XLogP2.77
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118745102) is 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CCC12CCCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LCXUOYFBHRLLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.C2HF3O2/c1-21-11-10-19-15(20)3-5-16(19)4-2-8-18(9-6-16)13-14-17-7-12-22-14;3-2(4,5)1(6)7/h7,12H,2-6,8-11,13H2,1H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 437.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).