3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole

C23H31N3O4S — CID 90115692

IUPAC3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-2-31(27,28)20-7-3-16(4-8-20)14-29-15-19-13-21(19)17-9-11-26(12-10-17)23-24-22(25-30-23)18-5-6-18/h3-4,7-8,17-19,21H,2,5-6,9-15H2,1H3/t19-,21+/m0/s1
InChIKeyJILHYIRZPLWINM-PZJWPPBQSA-N
MW445.59 g/mol
LogP3.81
Rot. Bonds9

About 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole

3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 90115692) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID90115692
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-2-31(27,28)20-7-3-16(4-8-20)14-29-15-19-13-21(19)17-9-11-26(12-10-17)23-24-22(25-30-23)18-5-6-18/h3-4,7-8,17-19,21H,2,5-6,9-15H2,1H3/t19-,21+/m0/s1
InChIKeyJILHYIRZPLWINM-PZJWPPBQSA-N
XLogP3.81
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 122191633
5-[4-[(1R,2R)-2-[(2-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 90115611
3-(2-Fluoropropan-2-yl)-5-[4-[[4-(4-methylsulfonylphenyl)cyclohex-3-en-1-yl]oxymethyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 71720494
5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 71128802
5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 71473819
3-ethyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 71473820
5-[4-[[2-(3-Fluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 71523056
5-[4-[[2-(3,5-Difluoro-4-methylsulfonylphenyl)-1,3-dioxan-5-yl]methyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 71523057
5-[4-[(1R,2S)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 73506525
3-ethyl-5-[4-[(1R,2S)-2-[2-(4-ethylsulfonyl-3-fluorophenoxy)ethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 89982083
3-cyclopropyl-5-[4-[(1R,2R)-2-[(3-fluoro-4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 90115908
3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
CID 90116050

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 90115692) is 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1.
What is the InChIKey of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is JILHYIRZPLWINM-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-2-31(27,28)20-7-3-16(4-8-20)14-29-15-19-13-21(19)17-9-11-26(12-10-17)23-24-22(25-30-23)18-5-6-18/h3-4,7-8,17-19,21H,2,5-6,9-15H2,1H3/t19-,21+/m0/s1.
What are the key properties of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 445.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90115692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).