8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C18H24F6N2O6S — CID 155826567

IUPAC8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC1CCOC2(C1)CN(Cc1nc(C)cs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.2C2HF3O2/c1-3-17-12-4-5-18-14(6-12)9-16(10-14)7-13-15-11(2)8-19-13;2*3-2(4,5)1(6)7/h8,12H,3-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyWROVXLIYTHVHRW-UHFFFAOYSA-N
MW510.45 g/mol
LogP3.49
Rot. Bonds4

About 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826567) has the molecular formula C18H24F6N2O6S and a molecular weight of 510.45 g/mol. Its IUPAC name is 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826567
Molecular FormulaC18H24F6N2O6S
Molecular Weight510.45 g/mol
Exact Mass510.13
IUPAC Name8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOC1CCOC2(C1)CN(Cc1nc(C)cs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.2C2HF3O2/c1-3-17-12-4-5-18-14(6-12)9-16(10-14)7-13-15-11(2)8-19-13;2*3-2(4,5)1(6)7/h8,12H,3-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyWROVXLIYTHVHRW-UHFFFAOYSA-N
XLogP3.49
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155826567) is 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is CCOC1CCOC2(C1)CN(Cc1nc(C)cs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WROVXLIYTHVHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.2C2HF3O2/c1-3-17-12-4-5-18-14(6-12)9-16(10-14)7-13-15-11(2)8-19-13;2*3-2(4,5)1(6)7/h8,12H,3-7,9-10H2,1-2H3;2*(H,6,7).
What are the key properties of 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).