(3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H20F3N5O4S — CID 167940100

IUPAC(3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2nnc(-c3ccns3)o2)CC1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2S.C2HF3O2/c1-22-9-10-23(12-14(22)11-13-5-3-2-4-6-13)18(24)17-21-20-16(25-17)15-7-8-19-26-15;3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3;(H,6,7)
InChIKeyFIXHJZLSGBPFFC-UHFFFAOYSA-N
MW483.47 g/mol
LogP2.83
Rot. Bonds4

About (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 167940100) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID167940100
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name(3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)c2nnc(-c3ccns3)o2)CC1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5O2S.C2HF3O2/c1-22-9-10-23(12-14(22)11-13-5-3-2-4-6-13)18(24)17-21-20-16(25-17)15-7-8-19-26-15;3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3;(H,6,7)
InChIKeyFIXHJZLSGBPFFC-UHFFFAOYSA-N
XLogP2.83
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone
CID 146103961
(4-benzylpiperazin-1-yl)-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 110391085
(2R)-2-benzyl-1-methylaziridine
CID 87174257
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
(5-phenyl-1,3,4-oxadiazol-2-yl)-pyrrolidin-1-ylmethanone
CID 110390874
N-[7-(2-phenylethyl)-7-azaspiro[3.5]nonan-2-yl]-5-propan-2-ylthiadiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155864718
1-[(2S,3R)-2-benzyl-3-(dimethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155861724
1-[(3S,4R)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 155854364
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 95885617
(5-phenyl-1,3,4-oxadiazol-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110390914

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 167940100) is (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)c2nnc(-c3ccns3)o2)CC1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FIXHJZLSGBPFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S.C2HF3O2/c1-22-9-10-23(12-14(22)11-13-5-3-2-4-6-13)18(24)17-21-20-16(25-17)15-7-8-19-26-15;3-2(4,5)1(6)7/h2-8,14H,9-12H2,1H3;(H,6,7).
What are the key properties of (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid?
(3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 483.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methylpiperazin-1-yl)-[5-(1,2-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167940100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).