3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole

C17H22N4O2S2 — CID 133352244

IUPAC3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(C4CC4)ns3)CC2)c(C)c1
InChIInChI=1S/C17H22N4O2S2/c1-12-3-6-15(13(2)11-12)25(22,23)21-9-7-20(8-10-21)17-18-16(19-24-17)14-4-5-14/h3,6,11,14H,4-5,7-10H2,1-2H3
InChIKeyMNEPBYONMSXJIW-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.54
Rot. Bonds4

About 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole

3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 133352244) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
PubChem CID133352244
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nc(C4CC4)ns3)CC2)c(C)c1
InChIInChI=1S/C17H22N4O2S2/c1-12-3-6-15(13(2)11-12)25(22,23)21-9-7-20(8-10-21)17-18-16(19-24-17)14-4-5-14/h3,6,11,14H,4-5,7-10H2,1-2H3
InChIKeyMNEPBYONMSXJIW-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole (CID 133352244) is 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is Cc1ccc(S(=O)(=O)N2CCN(c3nc(C4CC4)ns3)CC2)c(C)c1.
What is the InChIKey of 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is MNEPBYONMSXJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-12-3-6-15(13(2)11-12)25(22,23)21-9-7-20(8-10-21)17-18-16(19-24-17)14-4-5-14/h3,6,11,14H,4-5,7-10H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole?
3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 378.52 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133352244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).