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

C23H32FN3O4S — CID 122191633

IUPAC5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1
InChIInChI=1S/C23H32FN3O4S/c1-4-32(28,29)19-6-5-17(21(24)12-19)13-30-14-18-11-20(18)16-7-9-27(10-8-16)23-25-22(15(2)3)26-31-23/h5-6,12,15-16,18,20H,4,7-11,13-14H2,1-3H3/t18-,20+/m0/s1
InChIKeyQWVYKMNKTKZAES-AZUAARDMSA-N
MW465.59 g/mol
LogP4.20
Rot. Bonds9

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

5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 122191633) has the molecular formula C23H32FN3O4S and a molecular weight of 465.59 g/mol. Its IUPAC name is 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID122191633
Molecular FormulaC23H32FN3O4S
Molecular Weight465.59 g/mol
Exact Mass465.21
IUPAC Name5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1
InChIInChI=1S/C23H32FN3O4S/c1-4-32(28,29)19-6-5-17(21(24)12-19)13-30-14-18-11-20(18)16-7-9-27(10-8-16)23-25-22(15(2)3)26-31-23/h5-6,12,15-16,18,20H,4,7-11,13-14H2,1-3H3/t18-,20+/m0/s1
InChIKeyQWVYKMNKTKZAES-AZUAARDMSA-N
XLogP4.20
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 122191633) is 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CCS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3nc(C(C)C)no3)CC2)c(F)c1.
What is the InChIKey of 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QWVYKMNKTKZAES-AZUAARDMSA-N. The full InChI is InChI=1S/C23H32FN3O4S/c1-4-32(28,29)19-6-5-17(21(24)12-19)13-30-14-18-11-20(18)16-7-9-27(10-8-16)23-25-22(15(2)3)26-31-23/h5-6,12,15-16,18,20H,4,7-11,13-14H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 465.59 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2R)-2-[(4-ethylsulfonyl-2-fluorophenyl)methoxymethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 122191633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).