2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole

C24H28N4O4S — CID 70856297

IUPAC2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3nnc(-c4ccccc4)o3)CC2)nc1
InChIInChI=1S/C24H28N4O4S/c1-33(29,30)20-7-8-22(25-16-20)31-14-11-19-15-21(19)17-9-12-28(13-10-17)24-27-26-23(32-24)18-5-3-2-4-6-18/h2-8,16-17,19,21H,9-15H2,1H3/t19-,21-/m1/s1
InChIKeySGXVDLPCKVNMOU-TZIWHRDSSA-N
MW468.58 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole

2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 70856297) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID70856297
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3nnc(-c4ccccc4)o3)CC2)nc1
InChIInChI=1S/C24H28N4O4S/c1-33(29,30)20-7-8-22(25-16-20)31-14-11-19-15-21(19)17-9-12-28(13-10-17)24-27-26-23(32-24)18-5-3-2-4-6-18/h2-8,16-17,19,21H,9-15H2,1H3/t19-,21-/m1/s1
InChIKeySGXVDLPCKVNMOU-TZIWHRDSSA-N
XLogP3.86
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole (CID 70856297) is 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole is CS(=O)(=O)c1ccc(OCC[C@@H]2C[C@@H]2C2CCN(c3nnc(-c4ccccc4)o3)CC2)nc1.
What is the InChIKey of 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is SGXVDLPCKVNMOU-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-33(29,30)20-7-8-22(25-16-20)31-14-11-19-15-21(19)17-9-12-28(13-10-17)24-27-26-23(32-24)18-5-3-2-4-6-18/h2-8,16-17,19,21H,9-15H2,1H3/t19-,21-/m1/s1.
What are the key properties of 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole?
2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 468.58 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 70856297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).