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

C23H30FN3O4S — CID 90116050

IUPAC3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1F
InChIInChI=1S/C23H30FN3O4S/c1-2-32(28,29)21-6-3-15(11-20(21)24)13-30-14-18-12-19(18)16-7-9-27(10-8-16)23-25-22(26-31-23)17-4-5-17/h3,6,11,16-19H,2,4-5,7-10,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyLXDANNPZALAUSW-RBUKOAKNSA-N
MW463.58 g/mol
LogP3.95
Rot. Bonds9

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

3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (PubChem CID 90116050) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
PubChem CID90116050
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C4CC4)no3)CC2)cc1F
InChIInChI=1S/C23H30FN3O4S/c1-2-32(28,29)21-6-3-15(11-20(21)24)13-30-14-18-12-19(18)16-7-9-27(10-8-16)23-25-22(26-31-23)17-4-5-17/h3,6,11,16-19H,2,4-5,7-10,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyLXDANNPZALAUSW-RBUKOAKNSA-N
XLogP3.95
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole (CID 90116050) is 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)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)cc1F.
What is the InChIKey of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
The InChIKey is LXDANNPZALAUSW-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-2-32(28,29)21-6-3-15(11-20(21)24)13-30-14-18-12-19(18)16-7-9-27(10-8-16)23-25-22(26-31-23)17-4-5-17/h3,6,11,16-19H,2,4-5,7-10,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole has a molecular weight of 463.58 g/mol, XLogP of 3.95, 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-ethylsulfonyl-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 90116050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).