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

C21H24F3N3O3S — CID 118745438

IUPAC1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3nccs3)CC2)N1Cc1ccccc1
InChIInChI=1S/C19H23N3OS.C2HF3O2/c23-18-6-7-19(22(18)14-16-4-2-1-3-5-16)8-11-21(12-9-19)15-17-20-10-13-24-17;3-2(4,5)1(6)7/h1-5,10,13H,6-9,11-12,14-15H2;(H,6,7)
InChIKeyVQBPVHFHIMUGSG-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.93
Rot. Bonds4

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

1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118745438) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118745438
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3nccs3)CC2)N1Cc1ccccc1
InChIInChI=1S/C19H23N3OS.C2HF3O2/c23-18-6-7-19(22(18)14-16-4-2-1-3-5-16)8-11-21(12-9-19)15-17-20-10-13-24-17;3-2(4,5)1(6)7/h1-5,10,13H,6-9,11-12,14-15H2;(H,6,7)
InChIKeyVQBPVHFHIMUGSG-UHFFFAOYSA-N
XLogP3.93
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118745438) is 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCN(Cc3nccs3)CC2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is VQBPVHFHIMUGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.C2HF3O2/c23-18-6-7-19(22(18)14-16-4-2-1-3-5-16)8-11-21(12-9-19)15-17-20-10-13-24-17;3-2(4,5)1(6)7/h1-5,10,13H,6-9,11-12,14-15H2;(H,6,7).
What are the key properties of 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).