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

C17H25F3N2O4S — CID 127022284

IUPAC(4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CCC[C@@]23CN(C)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-12-16-14(10-20-12)9-18-8-13-4-3-5-15(13)11-17(2)6-7-19-15;3-2(4,5)1(6)7/h10,13H,3-9,11H2,1-2H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyWUDWGECQBWTCPN-NQQJLSKUSA-N
MW410.46 g/mol
LogP3.10
Rot. Bonds4

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

(4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 127022284) has the molecular formula C17H25F3N2O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID127022284
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name(4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC[C@@H]2CCC[C@@]23CN(C)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2S.C2HF3O2/c1-12-16-14(10-20-12)9-18-8-13-4-3-5-15(13)11-17(2)6-7-19-15;3-2(4,5)1(6)7/h10,13H,3-9,11H2,1-2H3;(H,6,7)/t13-,15+;/m0./s1
InChIKeyWUDWGECQBWTCPN-NQQJLSKUSA-N
XLogP3.10
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 127022284) is (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1nc(COC[C@@H]2CCC[C@@]23CN(C)CCO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is WUDWGECQBWTCPN-NQQJLSKUSA-N. The full InChI is InChI=1S/C15H24N2O2S.C2HF3O2/c1-12-16-14(10-20-12)9-18-8-13-4-3-5-15(13)11-17(2)6-7-19-15;3-2(4,5)1(6)7/h10,13H,3-9,11H2,1-2H3;(H,6,7)/t13-,15+;/m0./s1.
What are the key properties of (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 410.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).