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

C19H18ClFN4O2S2 — CID 5026571

IUPAC3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C19H18ClFN4O2S2/c20-15-3-1-14(2-4-15)13-18-22-19(28-23-18)24-9-11-25(12-10-24)29(26,27)17-7-5-16(21)6-8-17/h1-8H,9-13H2
InChIKeyRVPZTSMEMZFRLF-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.43
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 5026571) has the molecular formula C19H18ClFN4O2S2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID5026571
Molecular FormulaC19H18ClFN4O2S2
Molecular Weight452.96 g/mol
Exact Mass452.05
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C19H18ClFN4O2S2/c20-15-3-1-14(2-4-15)13-18-22-19(28-23-18)24-9-11-25(12-10-24)29(26,27)17-7-5-16(21)6-8-17/h1-8H,9-13H2
InChIKeyRVPZTSMEMZFRLF-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (CID 5026571) is 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is RVPZTSMEMZFRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S2/c20-15-3-1-14(2-4-15)13-18-22-19(28-23-18)24-9-11-25(12-10-24)29(26,27)17-7-5-16(21)6-8-17/h1-8H,9-13H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 452.96 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 5026571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).