2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

C17H24F3N3O5S — CID 155828507

IUPAC2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-20-11-14(19)18-5-2-15(3-6-18)12-17(7-8-21-15)10-13-16-4-9-22-13;3-2(4,5)1(6)7/h4,9H,2-3,5-8,10-12H2,1H3;(H,6,7)
InChIKeyHTTYXBJJAJKGFS-UHFFFAOYSA-N
MW439.46 g/mol
LogP1.62
Rot. Bonds4

About 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid

2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828507) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155828507
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-20-11-14(19)18-5-2-15(3-6-18)12-17(7-8-21-15)10-13-16-4-9-22-13;3-2(4,5)1(6)7/h4,9H,2-3,5-8,10-12H2,1H3;(H,6,7)
InChIKeyHTTYXBJJAJKGFS-UHFFFAOYSA-N
XLogP1.62
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10858373, Example 19
CID 135251273
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3232938
2-Methoxy-1-(9-(thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 3233136
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471418
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743673
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118744210
9-Cyclopropylsulfonyl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743011
4,5-Dimethyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743672
4-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743952
4-(Cyclopropylmethyl)-5-methyl-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744209
5-Methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744211
2-Methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97372277

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155828507) is 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CCC2(CC1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HTTYXBJJAJKGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-20-11-14(19)18-5-2-15(3-6-18)12-17(7-8-21-15)10-13-16-4-9-22-13;3-2(4,5)1(6)7/h4,9H,2-3,5-8,10-12H2,1H3;(H,6,7).
What are the key properties of 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid?
2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).