(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H23F3N2O4S — CID 155836823

IUPAC(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-17-10-12-3-2-4-14(12)11-16(6-7-18-14)9-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyLIXYEQHBRQODCL-DSHXVJGRSA-N
MW396.43 g/mol
LogP2.79
Rot. Bonds4

About (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155836823) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155836823
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-17-10-12-3-2-4-14(12)11-16(6-7-18-14)9-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1
InChIKeyLIXYEQHBRQODCL-DSHXVJGRSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155836823) is (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is LIXYEQHBRQODCL-DSHXVJGRSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-17-10-12-3-2-4-14(12)11-16(6-7-18-14)9-13-15-5-8-19-13;3-2(4,5)1(6)7/h5,8,12H,2-4,6-7,9-11H2,1H3;(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).