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

C21H23FN4O2S2 — CID 4598508

IUPAC5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(F)cc4)C(C)C3)n2)cc1
InChIInChI=1S/C21H23FN4O2S2/c1-15-3-5-17(6-4-15)13-20-23-21(29-24-20)25-11-12-26(16(2)14-25)30(27,28)19-9-7-18(22)8-10-19/h3-10,16H,11-14H2,1-2H3
InChIKeyHBMHZIJSRMNEOW-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.48
Rot. Bonds5

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

5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 4598508) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID4598508
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC Name5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(F)cc4)C(C)C3)n2)cc1
InChIInChI=1S/C21H23FN4O2S2/c1-15-3-5-17(6-4-15)13-20-23-21(29-24-20)25-11-12-26(16(2)14-25)30(27,28)19-9-7-18(22)8-10-19/h3-10,16H,11-14H2,1-2H3
InChIKeyHBMHZIJSRMNEOW-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (CID 4598508) is 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(F)cc4)C(C)C3)n2)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is HBMHZIJSRMNEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-15-3-5-17(6-4-15)13-20-23-21(29-24-20)25-11-12-26(16(2)14-25)30(27,28)19-9-7-18(22)8-10-19/h3-10,16H,11-14H2,1-2H3.
What are the key properties of 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 446.57 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 4598508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).