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

C19H24F3N5O3S — CID 171694809

IUPAC11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-2-17(12-21(6-1)11-16-20-5-9-24-16)13-22(7-8-23-14-17)15-10-18-3-4-19-15;3-2(4,5)1(6)7/h3-5,9-10H,1-2,6-8,11-14H2;(H,6,7)
InChIKeySINHSPFLIZBUGV-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.69
Rot. Bonds3

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

11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 171694809) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID171694809
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4nccs4)C3)C2)cn1
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-2-17(12-21(6-1)11-16-20-5-9-24-16)13-22(7-8-23-14-17)15-10-18-3-4-19-15;3-2(4,5)1(6)7/h3-5,9-10H,1-2,6-8,11-14H2;(H,6,7)
InChIKeySINHSPFLIZBUGV-UHFFFAOYSA-N
XLogP2.69
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 171694809) is 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(Cc4nccs4)C3)C2)cn1.
What is the InChIKey of 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is SINHSPFLIZBUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-2-17(12-21(6-1)11-16-20-5-9-24-16)13-22(7-8-23-14-17)15-10-18-3-4-19-15;3-2(4,5)1(6)7/h3-5,9-10H,1-2,6-8,11-14H2;(H,6,7).
What are the key properties of 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).