8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C19H28F3N3O3S — CID 155867980

IUPAC8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(CC)CN1CCCC2(C1)CN(Cc1cncs1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3OS.C2HF3O2/c1-3-14(4-2)9-19-7-5-6-17(11-19)12-20(16(17)21)10-15-8-18-13-22-15;3-2(4,5)1(6)7/h8,13-14H,3-7,9-12H2,1-2H3;(H,6,7)
InChIKeyVVVSPQYFPNDQIO-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.64
Rot. Bonds6

About 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155867980) has the molecular formula C19H28F3N3O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155867980
Molecular FormulaC19H28F3N3O3S
Molecular Weight435.51 g/mol
Exact Mass435.18
IUPAC Name8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(CC)CN1CCCC2(C1)CN(Cc1cncs1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3OS.C2HF3O2/c1-3-14(4-2)9-19-7-5-6-17(11-19)12-20(16(17)21)10-15-8-18-13-22-15;3-2(4,5)1(6)7/h8,13-14H,3-7,9-12H2,1-2H3;(H,6,7)
InChIKeyVVVSPQYFPNDQIO-UHFFFAOYSA-N
XLogP3.64
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155867980) is 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is CCC(CC)CN1CCCC2(C1)CN(Cc1cncs1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is VVVSPQYFPNDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.C2HF3O2/c1-3-14(4-2)9-19-7-5-6-17(11-19)12-20(16(17)21)10-15-8-18-13-22-15;3-2(4,5)1(6)7/h8,13-14H,3-7,9-12H2,1-2H3;(H,6,7).
What are the key properties of 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylbutyl)-2-(1,3-thiazol-5-ylmethyl)-2,8-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).