3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole

C14H25N5O3S — CID 42950776

IUPAC3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCCc1noc(C(C)N2CCN(S(=O)(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C14H25N5O3S/c1-3-13-15-14(22-16-13)12(2)17-8-10-19(11-9-17)23(20,21)18-6-4-5-7-18/h12H,3-11H2,1-2H3
InChIKeyWHONMWKKHCGMIN-UHFFFAOYSA-N
MW343.45 g/mol
LogP0.65
Rot. Bonds5

About 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole

3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 42950776) has the molecular formula C14H25N5O3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID42950776
Molecular FormulaC14H25N5O3S
Molecular Weight343.45 g/mol
Exact Mass343.17
IUPAC Name3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCCc1noc(C(C)N2CCN(S(=O)(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C14H25N5O3S/c1-3-13-15-14(22-16-13)12(2)17-8-10-19(11-9-17)23(20,21)18-6-4-5-7-18/h12H,3-11H2,1-2H3
InChIKeyWHONMWKKHCGMIN-UHFFFAOYSA-N
XLogP0.65
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole (CID 42950776) is 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole is CCc1noc(C(C)N2CCN(S(=O)(=O)N3CCCC3)CC2)n1.
What is the InChIKey of 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is WHONMWKKHCGMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3S/c1-3-13-15-14(22-16-13)12(2)17-8-10-19(11-9-17)23(20,21)18-6-4-5-7-18/h12H,3-11H2,1-2H3.
What are the key properties of 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole?
3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 343.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42950776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).