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

C20H20ClFN4O2S2 — CID 3341590

IUPAC5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClFN4O2S2/c1-14-13-25(10-11-26(14)30(27,28)18-8-4-16(21)5-9-18)20-23-19(24-29-20)12-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3
InChIKeyBJNFULRFBRSVEK-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.82
Rot. Bonds5

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

5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 3341590) has the molecular formula C20H20ClFN4O2S2 and a molecular weight of 466.99 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID3341590
Molecular FormulaC20H20ClFN4O2S2
Molecular Weight466.99 g/mol
Exact Mass466.07
IUPAC Name5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClFN4O2S2/c1-14-13-25(10-11-26(14)30(27,28)18-8-4-16(21)5-9-18)20-23-19(24-29-20)12-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3
InChIKeyBJNFULRFBRSVEK-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 3341590) is 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is BJNFULRFBRSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S2/c1-14-13-25(10-11-26(14)30(27,28)18-8-4-16(21)5-9-18)20-23-19(24-29-20)12-15-2-6-17(22)7-3-15/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 466.99 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3341590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).