3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole

C21H21FN4O2S2 — CID 3906302

IUPAC3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(C=Cc1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H21FN4O2S2/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/h1-10,15H,11-14,16H2
InChIKeyOWYVESCFYWQDQQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.39
Rot. Bonds6

About 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole

3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 3906302) has the molecular formula C21H21FN4O2S2 and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID3906302
Molecular FormulaC21H21FN4O2S2
Molecular Weight444.56 g/mol
Exact Mass444.11
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(C=Cc1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C21H21FN4O2S2/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/h1-10,15H,11-14,16H2
InChIKeyOWYVESCFYWQDQQ-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 3906302) is 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole is O=S(=O)(C=Cc1ccccc1)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is OWYVESCFYWQDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S2/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/h1-10,15H,11-14,16H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 444.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 3906302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).