pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C19H22F3N5O3S — CID 155833250

IUPACpyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC2(CCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C17H21N5OS.C2HF3O2/c23-16(14-11-18-4-5-19-14)22-8-2-17(3-9-22)1-7-21(13-17)12-15-20-6-10-24-15;3-2(4,5)1(6)7/h4-6,10-11H,1-3,7-9,12-13H2;(H,6,7)
InChIKeyUICJMNPYVHXOCU-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.69
Rot. Bonds3

About pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155833250) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155833250
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Namepyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC2(CCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C17H21N5OS.C2HF3O2/c23-16(14-11-18-4-5-19-14)22-8-2-17(3-9-22)1-7-21(13-17)12-15-20-6-10-24-15;3-2(4,5)1(6)7/h4-6,10-11H,1-3,7-9,12-13H2;(H,6,7)
InChIKeyUICJMNPYVHXOCU-UHFFFAOYSA-N
XLogP2.69
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155833250) is pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCC2(CCN(Cc3nccs3)C2)CC1.
What is the InChIKey of pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UICJMNPYVHXOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.C2HF3O2/c23-16(14-11-18-4-5-19-14)22-8-2-17(3-9-22)1-7-21(13-17)12-15-20-6-10-24-15;3-2(4,5)1(6)7/h4-6,10-11H,1-3,7-9,12-13H2;(H,6,7).
What are the key properties of pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.48 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).