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

C14H17FN4O2S2 — CID 3529524

IUPAC3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCS(=O)(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C14H17FN4O2S2/c1-23(20,21)19-8-6-18(7-9-19)14-16-13(17-22-14)10-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
InChIKeyWISFYESLNFQLCP-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.35
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole (PubChem CID 3529524) has the molecular formula C14H17FN4O2S2 and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
PubChem CID3529524
Molecular FormulaC14H17FN4O2S2
Molecular Weight356.45 g/mol
Exact Mass356.08
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
SMILESCS(=O)(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1
InChIInChI=1S/C14H17FN4O2S2/c1-23(20,21)19-8-6-18(7-9-19)14-16-13(17-22-14)10-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3
InChIKeyWISFYESLNFQLCP-UHFFFAOYSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.35
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-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole (CID 3529524) is 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole is CS(=O)(=O)N1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
The InChIKey is WISFYESLNFQLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S2/c1-23(20,21)19-8-6-18(7-9-19)14-16-13(17-22-14)10-11-2-4-12(15)5-3-11/h2-5H,6-10H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole?
3-[(4-fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole has a molecular weight of 356.45 g/mol, XLogP of 1.35, 4 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-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 3529524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).