2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C15H17F3N6O3S — CID 154891896

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESNc1nnc(CC(=O)N2CCN(c3ccccn3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N6OS.C2HF3O2/c14-13-17-16-11(21-13)9-12(20)19-7-5-18(6-8-19)10-3-1-2-4-15-10;3-2(4,5)1(6)7/h1-4H,5-9H2,(H2,14,17);(H,6,7)
InChIKeyVTSCEVFSCMYJLX-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.04
Rot. Bonds3

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154891896) has the molecular formula C15H17F3N6O3S and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID154891896
Molecular FormulaC15H17F3N6O3S
Molecular Weight418.40 g/mol
Exact Mass418.10
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESNc1nnc(CC(=O)N2CCN(c3ccccn3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N6OS.C2HF3O2/c14-13-17-16-11(21-13)9-12(20)19-7-5-18(6-8-19)10-3-1-2-4-15-10;3-2(4,5)1(6)7/h1-4H,5-9H2,(H2,14,17);(H,6,7)
InChIKeyVTSCEVFSCMYJLX-UHFFFAOYSA-N
XLogP1.04
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 16621123
1-(4-pyridin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 42571560
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2768197
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46557397
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 1396983

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 154891896) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid is Nc1nnc(CC(=O)N2CCN(c3ccccn3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VTSCEVFSCMYJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6OS.C2HF3O2/c14-13-17-16-11(21-13)9-12(20)19-7-5-18(6-8-19)10-3-1-2-4-15-10;3-2(4,5)1(6)7/h1-4H,5-9H2,(H2,14,17);(H,6,7).
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.40 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154891896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).