9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H26F3N5O3S — CID 155827127

IUPAC9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-2-15-11-20-17(21-12-15)23-6-3-18(4-7-23)14-22(8-9-24-18)13-16-19-5-10-25-16;3-2(4,5)1(6)7/h5,10-12H,2-4,6-9,13-14H2,1H3;(H,6,7)
InChIKeyAFXVKQNSUCYZRL-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.00
Rot. Bonds4

About 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155827127) has the molecular formula C20H26F3N5O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155827127
Molecular FormulaC20H26F3N5O3S
Molecular Weight473.52 g/mol
Exact Mass473.17
IUPAC Name9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.C2HF3O2/c1-2-15-11-20-17(21-12-15)23-6-3-18(4-7-23)14-22(8-9-24-18)13-16-19-5-10-25-16;3-2(4,5)1(6)7/h5,10-12H,2-4,6-9,13-14H2,1H3;(H,6,7)
InChIKeyAFXVKQNSUCYZRL-UHFFFAOYSA-N
XLogP3.00
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155827127) is 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCc1cnc(N2CCC3(CC2)CN(Cc2nccs2)CCO3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AFXVKQNSUCYZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.C2HF3O2/c1-2-15-11-20-17(21-12-15)23-6-3-18(4-7-23)14-22(8-9-24-18)13-16-19-5-10-25-16;3-2(4,5)1(6)7/h5,10-12H,2-4,6-9,13-14H2,1H3;(H,6,7).
What are the key properties of 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-ethylpyrimidin-2-yl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).