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

C23H27FN4O2S2 — CID 3514187

IUPAC5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
InChIInChI=1S/C23H27FN4O2S2/c1-23(2,3)18-6-10-20(11-7-18)32(29,30)28-14-12-27(13-15-28)22-25-21(26-31-22)16-17-4-8-19(24)9-5-17/h4-11H,12-16H2,1-3H3
InChIKeyWEMFQWZIPRDPFB-UHFFFAOYSA-N
MW474.63 g/mol
LogP4.08
Rot. Bonds5

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

5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 3514187) has the molecular formula C23H27FN4O2S2 and a molecular weight of 474.63 g/mol. Its IUPAC name is 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID3514187
Molecular FormulaC23H27FN4O2S2
Molecular Weight474.63 g/mol
Exact Mass474.16
IUPAC Name5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1
InChIInChI=1S/C23H27FN4O2S2/c1-23(2,3)18-6-10-20(11-7-18)32(29,30)28-14-12-27(13-15-28)22-25-21(26-31-22)16-17-4-8-19(24)9-5-17/h4-11H,12-16H2,1-3H3
InChIKeyWEMFQWZIPRDPFB-UHFFFAOYSA-N
XLogP4.08
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-3-phenyl-1,2,4-thiadiazole
CID 2809274
5-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-3-phenyl-1,2,4-thiadiazole
CID 6734911
5-[4-(Benzenesulfonyl)piperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3288422
3-[(4-Methylphenyl)methyl]-5-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 3290922
5-[4-(Benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 3495664
3-[(4-Fluorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-thiadiazole
CID 3529524
3-[(4-Fluorophenyl)methyl]-5-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 3906302
5-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4221295
5-[4-(4-Tert-butylphenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
CID 4367517
5-[4-(4-Fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4598508
3-[(4-Fluorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-1,2,4-thiadiazole
CID 4663556
3-[(4-Chlorophenyl)methyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
CID 5026571

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 3514187) is 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1.
What is the InChIKey of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is WEMFQWZIPRDPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S2/c1-23(2,3)18-6-10-20(11-7-18)32(29,30)28-14-12-27(13-15-28)22-25-21(26-31-22)16-17-4-8-19(24)9-5-17/h4-11H,12-16H2,1-3H3.
What are the key properties of 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 474.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3514187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).