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

C9H15ClN4O3S — CID 106957651

IUPAC2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C9H15ClN4O3S/c1-18(15,16)14-6-4-13(5-7-14)9-12-11-8(17-9)2-3-10/h2-7H2,1H3
InChIKeyYIFVUWXIDMUSDN-UHFFFAOYSA-N
MW294.76 g/mol
LogP-0.07
Rot. Bonds4

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

2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole (PubChem CID 106957651) has the molecular formula C9H15ClN4O3S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
PubChem CID106957651
Molecular FormulaC9H15ClN4O3S
Molecular Weight294.76 g/mol
Exact Mass294.06
IUPAC Name2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCN(c2nnc(CCCl)o2)CC1
InChIInChI=1S/C9H15ClN4O3S/c1-18(15,16)14-6-4-13(5-7-14)9-12-11-8(17-9)2-3-10/h2-7H2,1H3
InChIKeyYIFVUWXIDMUSDN-UHFFFAOYSA-N
XLogP-0.07
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 5-0.07
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

1-(5-Ethyl-1,3,4-oxadiazol-2-yl)-4-(methylsulfonyl)piperazine
CID 72927859
2-(1-Chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956315
2-(2-Chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
N-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]methanesulfonamide
CID 106956708
4-[5-(1-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
CID 106956745
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1,4-thiazinane 1,1-dioxide
CID 106956746
2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 106957559
2-(Chloromethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106957650
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-1-methylpiperazin-2-one
CID 106957912
2-(2-Chloroethyl)-5-(3-methylsulfonylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958072
4-[5-(2-Chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 106958839
2-(4-Cyclopentylsulfonylpiperazin-1-yl)-5-ethyl-1,3,4-oxadiazole
CID 110417300

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole (CID 106957651) is 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole is CS(=O)(=O)N1CCN(c2nnc(CCCl)o2)CC1.
What is the InChIKey of 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
The InChIKey is YIFVUWXIDMUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4O3S/c1-18(15,16)14-6-4-13(5-7-14)9-12-11-8(17-9)2-3-10/h2-7H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole has a molecular weight of 294.76 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(4-methylsulfonylpiperazin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).