2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone

C21H20ClFN4OS — CID 4222761

IUPAC2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H20ClFN4OS/c22-19(16-4-2-1-3-5-16)20(28)26-10-12-27(13-11-26)21-24-18(25-29-21)14-15-6-8-17(23)9-7-15/h1-9,19H,10-14H2
InChIKeyYSGCSDKRXFNPBJ-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.90
Rot. Bonds5

About 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone

2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 4222761) has the molecular formula C21H20ClFN4OS and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID4222761
Molecular FormulaC21H20ClFN4OS
Molecular Weight430.94 g/mol
Exact Mass430.10
IUPAC Name2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H20ClFN4OS/c22-19(16-4-2-1-3-5-16)20(28)26-10-12-27(13-11-26)21-24-18(25-29-21)14-15-6-8-17(23)9-7-15/h1-9,19H,10-14H2
InChIKeyYSGCSDKRXFNPBJ-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 3963493
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 3617148
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2,2-diphenylethanone
CID 3884484
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3928427
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
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
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 3281463

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone (CID 4222761) is 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone is O=C(C(Cl)c1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is YSGCSDKRXFNPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4OS/c22-19(16-4-2-1-3-5-16)20(28)26-10-12-27(13-11-26)21-24-18(25-29-21)14-15-6-8-17(23)9-7-15/h1-9,19H,10-14H2.
What are the key properties of 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone?
2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 430.94 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 4222761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).