3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole

C22H28N6O4S — CID 67037548

IUPAC3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4)cn3)C(C)C2)no1
InChIInChI=1S/C22H28N6O4S/c1-15(2)20-25-22(26-32-20)27-9-10-28(16(3)13-27)21-23-11-18(12-24-21)31-14-17-5-7-19(8-6-17)33(4,29)30/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3
InChIKeyXFQBGWMUXGDUET-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.68
Rot. Bonds7

About 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 67037548) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID67037548
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4)cn3)C(C)C2)no1
InChIInChI=1S/C22H28N6O4S/c1-15(2)20-25-22(26-32-20)27-9-10-28(16(3)13-27)21-23-11-18(12-24-21)31-14-17-5-7-19(8-6-17)33(4,29)30/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3
InChIKeyXFQBGWMUXGDUET-UHFFFAOYSA-N
XLogP2.68
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 67037548) is 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4)cn3)C(C)C2)no1.
What is the InChIKey of 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XFQBGWMUXGDUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-15(2)20-25-22(26-32-20)27-9-10-28(16(3)13-27)21-23-11-18(12-24-21)31-14-17-5-7-19(8-6-17)33(4,29)30/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3.
What are the key properties of 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 472.57 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 67037548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).