2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H26F3N3O3S — CID 118743531

IUPAC2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3OS.C2HF3O2/c1-13(2)11-19-9-5-16(15(19)20)3-7-18(8-4-16)12-14-17-6-10-21-14;3-2(4,5)1(6)7/h6,10,13H,3-5,7-9,11-12H2,1-2H3;(H,6,7)
InChIKeyIQBWCALXCVJFPL-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.25
Rot. Bonds4

About 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118743531) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118743531
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC Name2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3OS.C2HF3O2/c1-13(2)11-19-9-5-16(15(19)20)3-7-18(8-4-16)12-14-17-6-10-21-14;3-2(4,5)1(6)7/h6,10,13H,3-5,7-9,11-12H2,1-2H3;(H,6,7)
InChIKeyIQBWCALXCVJFPL-UHFFFAOYSA-N
XLogP3.25
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118743531) is 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CC(C)CN1CCC2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IQBWCALXCVJFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.C2HF3O2/c1-13(2)11-19-9-5-16(15(19)20)3-7-18(8-4-16)12-14-17-6-10-21-14;3-2(4,5)1(6)7/h6,10,13H,3-5,7-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 421.49 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).