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

C26H30N4O4S — CID 93071671

IUPAC[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(-c2noc([C@H]3CCCN3C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-5-9-20(10-6-18)24-27-25(34-28-24)23-4-3-15-30(23)26(31)21-13-16-29(17-14-21)35(32,33)22-11-7-19(2)8-12-22/h5-12,21,23H,3-4,13-17H2,1-2H3/t23-/m1/s1
InChIKeyITCJUFHGDHDLIB-HSZRJFAPSA-N
MW494.62 g/mol
LogP4.12
Rot. Bonds5

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

[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 93071671) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID93071671
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(-c2noc([C@H]3CCCN3C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIInChI=1S/C26H30N4O4S/c1-18-5-9-20(10-6-18)24-27-25(34-28-24)23-4-3-15-30(23)26(31)21-13-16-29(17-14-21)35(32,33)22-11-7-19(2)8-12-22/h5-12,21,23H,3-4,13-17H2,1-2H3/t23-/m1/s1
InChIKeyITCJUFHGDHDLIB-HSZRJFAPSA-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
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 53206099
cyclobutyl-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813039
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
cyclohexyl-[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813131
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclohexylmethanone
CID 7347777
cyclopropyl-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760653
4-chloro-N-[2-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 93071672

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone (CID 93071671) is [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(-c2noc([C@H]3CCCN3C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1.
What is the InChIKey of [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is ITCJUFHGDHDLIB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-18-5-9-20(10-6-18)24-27-25(34-28-24)23-4-3-15-30(23)26(31)21-13-16-29(17-14-21)35(32,33)22-11-7-19(2)8-12-22/h5-12,21,23H,3-4,13-17H2,1-2H3/t23-/m1/s1.
What are the key properties of [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone?
[(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-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 [(2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 93071671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).