[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone

C26H30N4O4S — CID 53206099

IUPAC[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-11-13-21(14-12-18)35(32,33)29-15-5-8-20(17-29)26(31)30-16-6-10-23(30)25-27-24(28-34-25)22-9-4-3-7-19(22)2/h3-4,7,9,11-14,20,23H,5-6,8,10,15-17H2,1-2H3
InChIKeyLZWCZDIZSVTPNM-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.12
Rot. Bonds5

About [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone

[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 53206099) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID53206099
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-11-13-21(14-12-18)35(32,33)29-15-5-8-20(17-29)26(31)30-16-6-10-23(30)25-27-24(28-34-25)22-9-4-3-7-19(22)2/h3-4,7,9,11-14,20,23H,5-6,8,10,15-17H2,1-2H3
InChIKeyLZWCZDIZSVTPNM-UHFFFAOYSA-N
XLogP4.12
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129421156
[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 93071671
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
1-[(2R)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 125127100
1-[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95116467
1-(benzenesulfonyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperidine-3-carboxamide
CID 55765498
(2S)-4-(benzenesulfonyl)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 92562252
3-methyl-N-[4-[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylphenyl]butanamide
CID 95116763
(3S)-N-[3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 93074856
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 53206099) is [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1.
What is the InChIKey of [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is LZWCZDIZSVTPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-11-13-21(14-12-18)35(32,33)29-15-5-8-20(17-29)26(31)30-16-6-10-23(30)25-27-24(28-34-25)22-9-4-3-7-19(22)2/h3-4,7,9,11-14,20,23H,5-6,8,10,15-17H2,1-2H3.
What are the key properties of [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 494.62 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 53206099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).