3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

C24H28N4O3S — CID 31321073

IUPAC3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1
InChIInChI=1S/C24H28N4O3S/c1-18-6-2-5-9-22(18)24-25-23(31-26-24)17-27-12-14-28(15-13-27)32(29,30)21-11-10-19-7-3-4-8-20(19)16-21/h2,5-6,9-11,16H,3-4,7-8,12-15,17H2,1H3
InChIKeyHVQGWSGLSBNPAU-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.43
Rot. Bonds5

About 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 31321073) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID31321073
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1
InChIInChI=1S/C24H28N4O3S/c1-18-6-2-5-9-22(18)24-25-23(31-26-24)17-27-12-14-28(15-13-27)32(29,30)21-11-10-19-7-3-4-8-20(19)16-21/h2,5-6,9-11,16H,3-4,7-8,12-15,17H2,1H3
InChIKeyHVQGWSGLSBNPAU-UHFFFAOYSA-N
XLogP3.43
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134036376
3-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 27639550
3-(2-ethoxyphenyl)-5-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 16593438
ethyl 5-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55851527
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
1-(pyridin-2-ylmethyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 17461841
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595
5-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 29115553
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86265991
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 157156658

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 31321073) is 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is HVQGWSGLSBNPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-18-6-2-5-9-22(18)24-25-23(31-26-24)17-27-12-14-28(15-13-27)32(29,30)21-11-10-19-7-3-4-8-20(19)16-21/h2,5-6,9-11,16H,3-4,7-8,12-15,17H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 452.58 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31321073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).