3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole

C12H22N4O2S2 — CID 71979070

IUPAC3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCCCS(=O)(=O)CCN1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H22N4O2S2/c1-3-9-20(17,18)10-8-15-4-6-16(7-5-15)12-13-11(2)14-19-12/h3-10H2,1-2H3
InChIKeyKRRDSPITKDPBGD-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.79
Rot. Bonds6

About 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole

3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole (PubChem CID 71979070) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole
PubChem CID71979070
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole
SMILESCCCS(=O)(=O)CCN1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H22N4O2S2/c1-3-9-20(17,18)10-8-15-4-6-16(7-5-15)12-13-11(2)14-19-12/h3-10H2,1-2H3
InChIKeyKRRDSPITKDPBGD-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole (CID 71979070) is 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole is CCCS(=O)(=O)CCN1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
The InChIKey is KRRDSPITKDPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-3-9-20(17,18)10-8-15-4-6-16(7-5-15)12-13-11(2)14-19-12/h3-10H2,1-2H3.
What are the key properties of 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole?
3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole has a molecular weight of 318.47 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(2-propylsulfonylethyl)piperazin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 71979070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).