3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid

C27H25F3N6O4S — CID 87428979

IUPAC3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCc2nc(NC(=O)c3cccc(CN4CCN(c5ccc(C#N)cc5)C4=O)c3)sc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N6O2S.C2HF3O2/c1-29-10-9-21-22(16-29)34-24(27-21)28-23(32)19-4-2-3-18(13-19)15-30-11-12-31(25(30)33)20-7-5-17(14-26)6-8-20;3-2(4,5)1(6)7/h2-8,13H,9-12,15-16H2,1H3,(H,27,28,32);(H,6,7)
InChIKeyRORLTEDXEQLMDQ-UHFFFAOYSA-N
MW586.60 g/mol
LogP4.33
Rot. Bonds5

About 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid

3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87428979) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID87428979
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC Name3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCc2nc(NC(=O)c3cccc(CN4CCN(c5ccc(C#N)cc5)C4=O)c3)sc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N6O2S.C2HF3O2/c1-29-10-9-21-22(16-29)34-24(27-21)28-23(32)19-4-2-3-18(13-19)15-30-11-12-31(25(30)33)20-7-5-17(14-26)6-8-20;3-2(4,5)1(6)7/h2-8,13H,9-12,15-16H2,1H3,(H,27,28,32);(H,6,7)
InChIKeyRORLTEDXEQLMDQ-UHFFFAOYSA-N
XLogP4.33
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 87428979) is 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid is CN1CCc2nc(NC(=O)c3cccc(CN4CCN(c5ccc(C#N)cc5)C4=O)c3)sc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RORLTEDXEQLMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S.C2HF3O2/c1-29-10-9-21-22(16-29)34-24(27-21)28-23(32)19-4-2-3-18(13-19)15-30-11-12-31(25(30)33)20-7-5-17(14-26)6-8-20;3-2(4,5)1(6)7/h2-8,13H,9-12,15-16H2,1H3,(H,27,28,32);(H,6,7).
What are the key properties of 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid?
3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-cyanophenyl)-2-oxoimidazolidin-1-yl]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87428979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).