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

C20H28F6N2O6S — CID 127023927

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

(4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023927) has the molecular formula C20H28F6N2O6S and a molecular weight of 538.51 g/mol. Its IUPAC name is (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023927
• Molecular Formula: C20H28F6N2O6S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.16
• IUPAC Name: (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN1CCO[C@]2(CCC[C@H]2COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N2O2S.2C2HF3O2/c1-3-18-7-8-20-16(12-18)6-4-5-14(16)9-19-10-15-11-21-13(2)17-15;2*3-2(4,5)1(6)7/h11,14H,3-10,12H2,1-2H3;2*(H,6,7)/t14-,16+;;/m0../s1
• InChIKey: ZNHIBDOYEVZRKQ-HSAGCVDLSA-N
• XLogP: 4.13
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 127023927) is (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCN1CCO[C@]2(CCC[C@H]2COCc2csc(C)n2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZNHIBDOYEVZRKQ-HSAGCVDLSA-N. The full InChI is InChI=1S/C16H26N2O2S.2C2HF3O2/c1-3-18-7-8-20-16(12-18)6-4-5-14(16)9-19-10-15-11-21-13(2)17-15;2*3-2(4,5)1(6)7/h11,14H,3-10,12H2,1-2H3;2*(H,6,7)/t14-,16+;;/m0../s1.

What are the key properties of (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

(4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).