2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole

C8H13ClN4O3S — CID 106957650

IUPAC2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C8H13ClN4O3S/c1-17(14,15)13-4-2-12(3-5-13)8-11-10-7(6-9)16-8/h2-6H2,1H3
InChIKeyMFMAIHGONLHPLG-UHFFFAOYSA-N
MW280.74 g/mol
LogP-0.11
Rot. Bonds3

About 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole (PubChem CID 106957650) has the molecular formula C8H13ClN4O3S and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
PubChem CID106957650
Molecular FormulaC8H13ClN4O3S
Molecular Weight280.74 g/mol
Exact Mass280.04
IUPAC Name2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCN(c2nnc(CCl)o2)CC1
InChIInChI=1S/C8H13ClN4O3S/c1-17(14,15)13-4-2-12(3-5-13)8-11-10-7(6-9)16-8/h2-6H2,1H3
InChIKeyMFMAIHGONLHPLG-UHFFFAOYSA-N
XLogP-0.11
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 106960974
2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957613
1-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyrrolidin-3-ol
CID 106958843
4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-amine
CID 118964286
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106957694
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
CID 166603660
2-(2-chlorophenyl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 27128804
2-(chloromethyl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
CID 106959078
3-chloro-6-(4-methylsulfonylpiperazin-1-yl)pyridazine
CID 55025868
methyl 4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate
CID 110419224
2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 164645456

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole (CID 106957650) is 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole is CS(=O)(=O)N1CCN(c2nnc(CCl)o2)CC1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
The InChIKey is MFMAIHGONLHPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O3S/c1-17(14,15)13-4-2-12(3-5-13)8-11-10-7(6-9)16-8/h2-6H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole has a molecular weight of 280.74 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).