3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole

C19H26N4O3S — CID 90642118

IUPAC3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)N3CCCC3)C2)n1
InChIInChI=1S/C19H26N4O3S/c1-15-7-2-3-9-17(15)19-20-18(26-21-19)13-16-8-6-12-23(14-16)27(24,25)22-10-4-5-11-22/h2-3,7,9,16H,4-6,8,10-14H2,1H3
InChIKeyYBRZAQNNQUKVTQ-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.64
Rot. Bonds5

About 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 90642118) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID90642118
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)N3CCCC3)C2)n1
InChIInChI=1S/C19H26N4O3S/c1-15-7-2-3-9-17(15)19-20-18(26-21-19)13-16-8-6-12-23(14-16)27(24,25)22-10-4-5-11-22/h2-3,7,9,16H,4-6,8,10-14H2,1H3
InChIKeyYBRZAQNNQUKVTQ-UHFFFAOYSA-N
XLogP2.64
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642090
3-(2-methylphenyl)-5-[(1-pyridin-3-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole
CID 86265984
5-[[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642089
5-[[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 90642122
5-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-3-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 86265991
3-(2-fluorophenyl)-5-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641361
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90642052
N-methyl-N-[2-[(3S)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 99993526
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 90642014
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
3-(2-fluorophenyl)-5-[[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-1,2,4-oxadiazole
CID 90641385
[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 91628654

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole (CID 90642118) is 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CC2CCCN(S(=O)(=O)N3CCCC3)C2)n1.
What is the InChIKey of 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is YBRZAQNNQUKVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-15-7-2-3-9-17(15)19-20-18(26-21-19)13-16-8-6-12-23(14-16)27(24,25)22-10-4-5-11-22/h2-3,7,9,16H,4-6,8,10-14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 390.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90642118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).