5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C22H27FN6O4S — CID 118722587

IUPAC5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIInChI=1S/C22H27FN6O4S/c1-14(2)20-26-22(33-27-20)28-7-8-29(15(3)12-28)21-24-10-17(11-25-21)32-13-16-5-6-18(9-19(16)23)34(4,30)31/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t15-/m1/s1
InChIKeyHCOCJWJTYDDBRV-OAHLLOKOSA-N
MW490.56 g/mol
LogP2.82
Rot. Bonds7

About 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 118722587) has the molecular formula C22H27FN6O4S and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID118722587
Molecular FormulaC22H27FN6O4S
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC Name5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
InChIInChI=1S/C22H27FN6O4S/c1-14(2)20-26-22(33-27-20)28-7-8-29(15(3)12-28)21-24-10-17(11-25-21)32-13-16-5-6-18(9-19(16)23)34(4,30)31/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t15-/m1/s1
InChIKeyHCOCJWJTYDDBRV-OAHLLOKOSA-N
XLogP2.82
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 118722587) is 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1.
What is the InChIKey of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HCOCJWJTYDDBRV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27FN6O4S/c1-14(2)20-26-22(33-27-20)28-7-8-29(15(3)12-28)21-24-10-17(11-25-21)32-13-16-5-6-18(9-19(16)23)34(4,30)31/h5-6,9-11,14-15H,7-8,12-13H2,1-4H3/t15-/m1/s1.
What are the key properties of 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 490.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[5-[(2-fluoro-4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]-3-methylpiperazin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 118722587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).