2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C18H25F6N3O6S — CID 155860234

IUPAC2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCC2(CC1)COCCN(c1nccs1)C2
InChIInChI=1S/C14H23N3O2S.2C2HF3O2/c18-8-6-16-4-1-14(2-5-16)11-17(7-9-19-12-14)13-15-3-10-20-13;2*3-2(4,5)1(6)7/h3,10,18H,1-2,4-9,11-12H2;2*(H,6,7)
InChIKeyCXVCLTFFWSCITF-UHFFFAOYSA-N
MW525.47 g/mol
LogP2.32
Rot. Bonds3

About 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860234) has the molecular formula C18H25F6N3O6S and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860234
Molecular FormulaC18H25F6N3O6S
Molecular Weight525.47 g/mol
Exact Mass525.14
IUPAC Name2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCC2(CC1)COCCN(c1nccs1)C2
InChIInChI=1S/C14H23N3O2S.2C2HF3O2/c18-8-6-16-4-1-14(2-5-16)11-17(7-9-19-12-14)13-15-3-10-20-13;2*3-2(4,5)1(6)7/h3,10,18H,1-2,4-9,11-12H2;2*(H,6,7)
InChIKeyCXVCLTFFWSCITF-UHFFFAOYSA-N
XLogP2.32
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 155860234) is 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CCC2(CC1)COCCN(c1nccs1)C2.
What is the InChIKey of 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CXVCLTFFWSCITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S.2C2HF3O2/c18-8-6-16-4-1-14(2-5-16)11-17(7-9-19-12-14)13-15-3-10-20-13;2*3-2(4,5)1(6)7/h3,10,18H,1-2,4-9,11-12H2;2*(H,6,7).
What are the key properties of 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 525.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1,3-thiazol-2-yl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).