3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride

C15H22ClN5O3S2 — CID 120961112

IUPAC3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2sccc2S(=O)(=O)N2CCCC2)n1.Cl
InChIInChI=1S/C15H21N5O3S2.ClH/c1-19-8-5-16-10-11(19)14-17-15(23-18-14)13-12(4-9-24-13)25(21,22)20-6-2-3-7-20;/h4,9,11,16H,2-3,5-8,10H2,1H3;1H
InChIKeyHSCUQHMKLCNGQL-UHFFFAOYSA-N
MW419.96 g/mol
LogP1.58
Rot. Bonds4

About 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride

3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120961112) has the molecular formula C15H22ClN5O3S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120961112
Molecular FormulaC15H22ClN5O3S2
Molecular Weight419.96 g/mol
Exact Mass419.09
IUPAC Name3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(-c2sccc2S(=O)(=O)N2CCCC2)n1.Cl
InChIInChI=1S/C15H21N5O3S2.ClH/c1-19-8-5-16-10-11(19)14-17-15(23-18-14)13-12(4-9-24-13)25(21,22)20-6-2-3-7-20;/h4,9,11,16H,2-3,5-8,10H2,1H3;1H
InChIKeyHSCUQHMKLCNGQL-UHFFFAOYSA-N
XLogP1.58
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120961112) is 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(-c2sccc2S(=O)(=O)N2CCCC2)n1.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HSCUQHMKLCNGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S2.ClH/c1-19-8-5-16-10-11(19)14-17-15(23-18-14)13-12(4-9-24-13)25(21,22)20-6-2-3-7-20;/h4,9,11,16H,2-3,5-8,10H2,1H3;1H.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120961112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).