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

C19H25N3O3S — CID 5309017

IUPAC2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1
InChIInChI=1S/C19H25N3O3S/c1-14-5-4-6-16(11-14)19-20-17(15(2)25-19)12-26(24)13-18(23)22-9-7-21(3)8-10-22/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyFIGZBSKFFXDKSL-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.98
Rot. Bonds5

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

2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 5309017) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID5309017
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1
InChIInChI=1S/C19H25N3O3S/c1-14-5-4-6-16(11-14)19-20-17(15(2)25-19)12-26(24)13-18(23)22-9-7-21(3)8-10-22/h4-6,11H,7-10,12-13H2,1-3H3
InChIKeyFIGZBSKFFXDKSL-UHFFFAOYSA-N
XLogP1.98
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 5309017) is 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cccc(-c2nc(CS(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FIGZBSKFFXDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-14-5-4-6-16(11-14)19-20-17(15(2)25-19)12-26(24)13-18(23)22-9-7-21(3)8-10-22/h4-6,11H,7-10,12-13H2,1-3H3.
What are the key properties of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 375.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5309017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).