(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C16H23F3N2O4S — CID 127021418

IUPAC(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-11-9-19-13(15-11)7-16-5-3-4-14(10-16)6-12(17-2)8-18-14;3-2(4,5)1(6)7/h9,12H,3-8,10H2,1-2H3;(H,6,7)/t12-,14-;/m0./s1
InChIKeyWTPORANDIBTDRW-KYSPHBLOSA-N
MW396.43 g/mol
LogP2.85
Rot. Bonds3

About (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 127021418) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID127021418
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-11-9-19-13(15-11)7-16-5-3-4-14(10-16)6-12(17-2)8-18-14;3-2(4,5)1(6)7/h9,12H,3-8,10H2,1-2H3;(H,6,7)/t12-,14-;/m0./s1
InChIKeyWTPORANDIBTDRW-KYSPHBLOSA-N
XLogP2.85
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 127021418) is (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is CO[C@@H]1CO[C@@]2(CCCN(Cc3nc(C)cs3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is WTPORANDIBTDRW-KYSPHBLOSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-11-9-19-13(15-11)7-16-5-3-4-14(10-16)6-12(17-2)8-18-14;3-2(4,5)1(6)7/h9,12H,3-8,10H2,1-2H3;(H,6,7)/t12-,14-;/m0./s1.
What are the key properties of (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-methoxy-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).