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

C20H23F3N4O3S — CID 155840940

IUPACpyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C18H22N4OS.C2HF3O2/c23-17(15-2-1-6-19-12-15)22-10-5-18(14-22)3-8-21(9-4-18)13-16-20-7-11-24-16;3-2(4,5)1(6)7/h1-2,6-7,11-12H,3-5,8-10,13-14H2;(H,6,7)
InChIKeyHRKIMYPUNMCZSP-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.30
Rot. Bonds3

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

pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840940) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155840940
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Namepyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C18H22N4OS.C2HF3O2/c23-17(15-2-1-6-19-12-15)22-10-5-18(14-22)3-8-21(9-4-18)13-16-20-7-11-24-16;3-2(4,5)1(6)7/h1-2,6-7,11-12H,3-5,8-10,13-14H2;(H,6,7)
InChIKeyHRKIMYPUNMCZSP-UHFFFAOYSA-N
XLogP3.30
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155840940) is pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCC2(CCN(Cc3nccs3)CC2)C1.
What is the InChIKey of pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HRKIMYPUNMCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.C2HF3O2/c23-17(15-2-1-6-19-12-15)22-10-5-18(14-22)3-8-21(9-4-18)13-16-20-7-11-24-16;3-2(4,5)1(6)7/h1-2,6-7,11-12H,3-5,8-10,13-14H2;(H,6,7).
What are the key properties of pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?
pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).