4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H27F3N2O4S — CID 155831757

IUPAC4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1CCOC12CCN(Cc1scnc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-13-15(21-12-17-13)11-18-7-5-16(6-8-18)14(3-9-19-2)4-10-20-16;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3;(H,6,7)
InChIKeyBWZZTDIKNXITAS-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.49
Rot. Bonds5

About 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155831757) has the molecular formula C18H27F3N2O4S and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155831757
Molecular FormulaC18H27F3N2O4S
Molecular Weight424.49 g/mol
Exact Mass424.16
IUPAC Name4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCC1CCOC12CCN(Cc1scnc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2S.C2HF3O2/c1-13-15(21-12-17-13)11-18-7-5-16(6-8-18)14(3-9-19-2)4-10-20-16;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3;(H,6,7)
InChIKeyBWZZTDIKNXITAS-UHFFFAOYSA-N
XLogP3.49
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155831757) is 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCC1CCOC12CCN(Cc1scnc1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is BWZZTDIKNXITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S.C2HF3O2/c1-13-15(21-12-17-13)11-18-7-5-16(6-8-18)14(3-9-19-2)4-10-20-16;3-2(4,5)1(6)7/h12,14H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 424.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).