1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C20H27FN4OS — CID 3265237

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C20H27FN4OS/c1-14-13-24(9-10-25(14)18(26)12-20(2,3)4)19-22-17(23-27-19)11-15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3
InChIKeyWGKOBCPVKJHAAE-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.74
Rot. Bonds4

About 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 3265237) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID3265237
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C20H27FN4OS/c1-14-13-24(9-10-25(14)18(26)12-20(2,3)4)19-22-17(23-27-19)11-15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3
InChIKeyWGKOBCPVKJHAAE-UHFFFAOYSA-N
XLogP3.74
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one 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

1-[(2S)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 7261936
2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7419785
N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 4030337
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one
CID 3993237
2,2-dichloro-1-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216155
2,2-dichloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7216153
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
(2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3884487
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 4034902
(3S)-3,5,5-trimethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 7439850
1-[(2R)-4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 7301636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 3265237) is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WGKOBCPVKJHAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-14-13-24(9-10-25(14)18(26)12-20(2,3)4)19-22-17(23-27-19)11-15-5-7-16(21)8-6-15/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 390.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 3265237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).