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

C21H29FN4OS — CID 3993237

IUPAC1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1C
InChIInChI=1S/C21H29FN4OS/c1-3-4-5-6-7-20(27)26-13-12-25(15-16(26)2)21-23-19(24-28-21)14-17-8-10-18(22)11-9-17/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyFSXHFKRSQISRFG-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.28
Rot. Bonds8

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

1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one (PubChem CID 3993237) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one
PubChem CID3993237
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1C
InChIInChI=1S/C21H29FN4OS/c1-3-4-5-6-7-20(27)26-13-12-25(15-16(26)2)21-23-19(24-28-21)14-17-8-10-18(22)11-9-17/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyFSXHFKRSQISRFG-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
2-chloro-1-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 7419785
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3265237
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020
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-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
N-tert-butyl-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazine-1-carboxamide
CID 4030337
(2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3884487
ethyl 4-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-4-oxobutanoate
CID 42774187
(2-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 4034902

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]heptan-1-one?
The IUPAC name of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one (CID 3993237) is 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one?
The canonical SMILES for 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one is CCCCCCC(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1C.
What is the InChIKey of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one?
The InChIKey is FSXHFKRSQISRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-3-4-5-6-7-20(27)26-13-12-25(15-16(26)2)21-23-19(24-28-21)14-17-8-10-18(22)11-9-17/h8-11,16H,3-7,12-15H2,1-2H3.
What are the key properties of 1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one?
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]heptan-1-one has a molecular weight of 404.56 g/mol, XLogP of 4.28, 8 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]heptan-1-one is sourced from PubChem (CID 3993237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).