11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O5S — CID 155829534

IUPAC11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(N2CCOCC3(CCCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-2-17(11-21(4-1)10-16-20-3-7-24-16)12-22(5-6-23-13-17)15-8-18-14-19-9-15;2*3-2(4,5)1(6)7/h3,7-9,14H,1-2,4-6,10-13H2;2*(H,6,7)
InChIKeyFVFLMWOQTSBXDR-UHFFFAOYSA-N
MW573.52 g/mol
LogP3.32
Rot. Bonds3

About 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829534) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829534
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(N2CCOCC3(CCCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-2-17(11-21(4-1)10-16-20-3-7-24-16)12-22(5-6-23-13-17)15-8-18-14-19-9-15;2*3-2(4,5)1(6)7/h3,7-9,14H,1-2,4-6,10-13H2;2*(H,6,7)
InChIKeyFVFLMWOQTSBXDR-UHFFFAOYSA-N
XLogP3.32
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155829534) is 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ncc(N2CCOCC3(CCCN(Cc4nccs4)C3)C2)cn1.
What is the InChIKey of 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVFLMWOQTSBXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-2-17(11-21(4-1)10-16-20-3-7-24-16)12-22(5-6-23-13-17)15-8-18-14-19-9-15;2*3-2(4,5)1(6)7/h3,7-9,14H,1-2,4-6,10-13H2;2*(H,6,7).
What are the key properties of 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).