3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C12H22N4O3S — CID 30669511

IUPAC3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CN2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H22N4O3S/c1-10(2)8-11-13-12(19-14-11)9-15-4-6-16(7-5-15)20(3,17)18/h10H,4-9H2,1-3H3
InChIKeyBVDWKBXXKNZXHM-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.35
Rot. Bonds5

About 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 30669511) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID30669511
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CN2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C12H22N4O3S/c1-10(2)8-11-13-12(19-14-11)9-15-4-6-16(7-5-15)20(3,17)18/h10H,4-9H2,1-3H3
InChIKeyBVDWKBXXKNZXHM-UHFFFAOYSA-N
XLogP0.35
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 30669511) is 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is CC(C)Cc1noc(CN2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is BVDWKBXXKNZXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-10(2)8-11-13-12(19-14-11)9-15-4-6-16(7-5-15)20(3,17)18/h10H,4-9H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 302.40 g/mol, XLogP of 0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 30669511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).