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

C20H21FN4O2S2 — CID 3495664

IUPAC5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21FN4O2S2/c1-15-14-24(11-12-25(15)29(26,27)18-5-3-2-4-6-18)20-22-19(23-28-20)13-16-7-9-17(21)10-8-16/h2-10,15H,11-14H2,1H3
InChIKeyVDAYJZAAZWNAGC-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.17
Rot. Bonds5

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

5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (PubChem CID 3495664) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
PubChem CID3495664
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC Name5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole
SMILESCC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H21FN4O2S2/c1-15-14-24(11-12-25(15)29(26,27)18-5-3-2-4-6-18)20-22-19(23-28-20)13-16-7-9-17(21)10-8-16/h2-10,15H,11-14H2,1H3
InChIKeyVDAYJZAAZWNAGC-UHFFFAOYSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole (CID 3495664) is 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is CC1CN(c2nc(Cc3ccc(F)cc3)ns2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is VDAYJZAAZWNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c1-15-14-24(11-12-25(15)29(26,27)18-5-3-2-4-6-18)20-22-19(23-28-20)13-16-7-9-17(21)10-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole?
5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 432.55 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 3495664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).