3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole

C18H27N5O3S — CID 99993234

IUPAC3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESCCn1nc(C)c(S(=O)(=O)N2CCC[C@H](Cc3nc(C4CC4)no3)C2)c1C
InChIInChI=1S/C18H27N5O3S/c1-4-23-13(3)17(12(2)20-23)27(24,25)22-9-5-6-14(11-22)10-16-19-18(21-26-16)15-7-8-15/h14-15H,4-11H2,1-3H3/t14-/m1/s1
InChIKeyPVDXVEBWOSLGBK-CQSZACIVSA-N
MW393.51 g/mol
LogP2.42
Rot. Bonds6

About 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole (PubChem CID 99993234) has the molecular formula C18H27N5O3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
PubChem CID99993234
Molecular FormulaC18H27N5O3S
Molecular Weight393.51 g/mol
Exact Mass393.18
IUPAC Name3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole
SMILESCCn1nc(C)c(S(=O)(=O)N2CCC[C@H](Cc3nc(C4CC4)no3)C2)c1C
InChIInChI=1S/C18H27N5O3S/c1-4-23-13(3)17(12(2)20-23)27(24,25)22-9-5-6-14(11-22)10-16-19-18(21-26-16)15-7-8-15/h14-15H,4-11H2,1-3H3/t14-/m1/s1
InChIKeyPVDXVEBWOSLGBK-CQSZACIVSA-N
XLogP2.42
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole (CID 99993234) is 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole is CCn1nc(C)c(S(=O)(=O)N2CCC[C@H](Cc3nc(C4CC4)no3)C2)c1C.
What is the InChIKey of 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is PVDXVEBWOSLGBK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27N5O3S/c1-4-23-13(3)17(12(2)20-23)27(24,25)22-9-5-6-14(11-22)10-16-19-18(21-26-16)15-7-8-15/h14-15H,4-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 393.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[(3R)-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99993234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).