3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride

C26H33ClN4O4S — CID 146052232

IUPAC3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1-c1noc(C2CCCCC2)n1.Cl
InChIInChI=1S/C26H32N4O4S.ClH/c1-33-24-13-12-22(18-23(24)25-27-26(34-28-25)21-10-6-3-7-11-21)35(31,32)30-16-14-29(15-17-30)19-20-8-4-2-5-9-20;/h2,4-5,8-9,12-13,18,21H,3,6-7,10-11,14-17,19H2,1H3;1H
InChIKeyTUFUZZYDCGTNOI-UHFFFAOYSA-N
MW533.09 g/mol
LogP4.72
Rot. Bonds7

About 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride

3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride (PubChem CID 146052232) has the molecular formula C26H33ClN4O4S and a molecular weight of 533.09 g/mol. Its IUPAC name is 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride
PubChem CID146052232
Molecular FormulaC26H33ClN4O4S
Molecular Weight533.09 g/mol
Exact Mass532.19
IUPAC Name3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1-c1noc(C2CCCCC2)n1.Cl
InChIInChI=1S/C26H32N4O4S.ClH/c1-33-24-13-12-22(18-23(24)25-27-26(34-28-25)21-10-6-3-7-11-21)35(31,32)30-16-14-29(15-17-30)19-20-8-4-2-5-9-20;/h2,4-5,8-9,12-13,18,21H,3,6-7,10-11,14-17,19H2,1H3;1H
InChIKeyTUFUZZYDCGTNOI-UHFFFAOYSA-N
XLogP4.72
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.09
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 2986760
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 46267411
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 27444747
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 53044941
5-[1-(3-chloro-4-fluorophenyl)sulfonylazetidin-3-yl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 121096938
5-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 27543125
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 5138460
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
5-cyclobutyl-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 165475619
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride (CID 146052232) is 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride is COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1-c1noc(C2CCCCC2)n1.Cl.
What is the InChIKey of 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is TUFUZZYDCGTNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S.ClH/c1-33-24-13-12-22(18-23(24)25-27-26(34-28-25)21-10-6-3-7-11-21)35(31,32)30-16-14-29(15-17-30)19-20-8-4-2-5-9-20;/h2,4-5,8-9,12-13,18,21H,3,6-7,10-11,14-17,19H2,1H3;1H.
What are the key properties of 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride?
3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 533.09 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-benzylpiperazin-1-yl)sulfonyl-2-methoxyphenyl]-5-cyclohexyl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 146052232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).