5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

C21H23FN4O2S2 — CID 70315168

IUPAC5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESO=S(=O)(/C=C/C1C=CC=CC1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H23FN4O2S2/c22-19-8-6-18(7-9-19)16-20-23-21(29-24-20)25-11-13-26(14-12-25)30(27,28)15-10-17-4-2-1-3-5-17/h1-4,6-10,15,17H,5,11-14,16H2/b15-10+
InChIKeyKQLKLXYQPBOXMX-XNTDXEJSSA-N
MW446.57 g/mol
LogP3.37
Rot. Bonds6

About 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole

5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 70315168) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID70315168
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC Name5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESO=S(=O)(/C=C/C1C=CC=CC1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H23FN4O2S2/c22-19-8-6-18(7-9-19)16-20-23-21(29-24-20)25-11-13-26(14-12-25)30(27,28)15-10-17-4-2-1-3-5-17/h1-4,6-10,15,17H,5,11-14,16H2/b15-10+
InChIKeyKQLKLXYQPBOXMX-XNTDXEJSSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxylic acid
CID 5243333
N-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]formamide
CID 143521645
5-(1,4-diazepan-4-ium-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 7331232
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
3-[(4-fluorophenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 42776347
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
(4-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 4272588
[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 3928427
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3265237
(2-chlorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 4234641
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 70315168) is 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is O=S(=O)(/C=C/C1C=CC=CC1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is KQLKLXYQPBOXMX-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c22-19-8-6-18(7-9-19)16-20-23-21(29-24-20)25-11-13-26(14-12-25)30(27,28)15-10-17-4-2-1-3-5-17/h1-4,6-10,15,17H,5,11-14,16H2/b15-10+.
What are the key properties of 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 446.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(E)-2-cyclohexa-2,4-dien-1-ylethenyl]sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 70315168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).