2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

C23H27N5O2S — CID 99994038

IUPAC2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1
InChIInChI=1S/C23H27N5O2S/c1-16(2)31-19-7-5-17(6-8-19)13-22(29)28-11-3-4-18(15-28)12-21-26-23(27-30-21)20-14-24-9-10-25-20/h5-10,14,16,18H,3-4,11-13,15H2,1-2H3/t18-/m1/s1
InChIKeyKFNHKBYBNWGFQK-GOSISDBHSA-N
MW437.57 g/mol
LogP4.05
Rot. Bonds7

About 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone

2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 99994038) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID99994038
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1
InChIInChI=1S/C23H27N5O2S/c1-16(2)31-19-7-5-17(6-8-19)13-22(29)28-11-3-4-18(15-28)12-21-26-23(27-30-21)20-14-24-9-10-25-20/h5-10,14,16,18H,3-4,11-13,15H2,1-2H3/t18-/m1/s1
InChIKeyKFNHKBYBNWGFQK-GOSISDBHSA-N
XLogP4.05
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 99994038) is 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is CC(C)Sc1ccc(CC(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is KFNHKBYBNWGFQK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16(2)31-19-7-5-17(6-8-19)13-22(29)28-11-3-4-18(15-28)12-21-26-23(27-30-21)20-14-24-9-10-25-20/h5-10,14,16,18H,3-4,11-13,15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone?
2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfanylphenyl)-1-[(3R)-3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 99994038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).