2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C22H25N5O3S — CID 4187315

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIInChI=1S/C22H25N5O3S/c1-16-4-6-18(7-5-16)21-25-19(17(2)30-21)14-31(29)15-20(28)26-10-12-27(13-11-26)22-23-8-3-9-24-22/h3-9H,10-15H2,1-2H3
InChIKeyKPMVTXOTPXOOSD-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.35
Rot. Bonds6

About 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4187315) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID4187315
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1
InChIInChI=1S/C22H25N5O3S/c1-16-4-6-18(7-5-16)21-25-19(17(2)30-21)14-31(29)15-20(28)26-10-12-27(13-11-26)22-23-8-3-9-24-22/h3-9H,10-15H2,1-2H3
InChIKeyKPMVTXOTPXOOSD-UHFFFAOYSA-N
XLogP2.35
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 4187315) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(-c2nc(CS(=O)CC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is KPMVTXOTPXOOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-16-4-6-18(7-5-16)21-25-19(17(2)30-21)14-31(29)15-20(28)26-10-12-27(13-11-26)22-23-8-3-9-24-22/h3-9H,10-15H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 439.54 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4187315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).