1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155831848

IUPAC1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-12(18)17-5-2-3-14(11-17)10-16(6-7-19-14)9-13-15-4-8-20-13;3-2(4,5)1(6)7/h4,8H,2-3,5-7,9-11H2,1H3;(H,6,7)
InChIKeyVTMYSUDVPSFSPE-UHFFFAOYSA-N
MW409.43 g/mol
LogP1.99
Rot. Bonds2

About 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831848) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155831848
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-12(18)17-5-2-3-14(11-17)10-16(6-7-19-14)9-13-15-4-8-20-13;3-2(4,5)1(6)7/h4,8H,2-3,5-7,9-11H2,1H3;(H,6,7)
InChIKeyVTMYSUDVPSFSPE-UHFFFAOYSA-N
XLogP1.99
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155831848) is 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCCC2(CN(Cc3nccs3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VTMYSUDVPSFSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-12(18)17-5-2-3-14(11-17)10-16(6-7-19-14)9-13-15-4-8-20-13;3-2(4,5)1(6)7/h4,8H,2-3,5-7,9-11H2,1H3;(H,6,7).
What are the key properties of 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).