3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H23F3N2O4S — CID 155825456

IUPAC3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-2-17-12-9-14(18-11-12)3-6-16(7-4-14)10-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)
InChIKeyMKUFIRKFKBKIGT-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.94
Rot. Bonds4

About 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155825456) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155825456
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCCOC1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-2-17-12-9-14(18-11-12)3-6-16(7-4-14)10-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)
InChIKeyMKUFIRKFKBKIGT-UHFFFAOYSA-N
XLogP2.94
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155825456) is 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CCOC1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is MKUFIRKFKBKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-2-17-12-9-14(18-11-12)3-6-16(7-4-14)10-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7).
What are the key properties of 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).