2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C23H26N4O2S — CID 5307495

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N3CCN(CC3)C4=CC=CC=N4
InChIInChI=1S/C23H26N4O2S/c1-17-6-8-19(9-7-17)23-25-20(18(2)29-23)15-30-16-22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10H,11-16H2,1-2H3
InChIKeyAFIGTSAWIUKCJI-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.60
Rot. Bonds6

About 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 5307495) has the molecular formula C23H26N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID5307495
Molecular FormulaC23H26N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.18
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N3CCN(CC3)C4=CC=CC=N4
InChIInChI=1S/C23H26N4O2S/c1-17-6-8-19(9-7-17)23-25-20(18(2)29-23)15-30-16-22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10H,11-16H2,1-2H3
InChIKeyAFIGTSAWIUKCJI-UHFFFAOYSA-N
XLogP3.60
TPSA87.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity549

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 5307495) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is CC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)N3CCN(CC3)C4=CC=CC=N4.
What is the InChIKey of 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AFIGTSAWIUKCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17-6-8-19(9-7-17)23-25-20(18(2)29-23)15-30-16-22(28)27-13-11-26(12-14-27)21-5-3-4-10-24-21/h3-10H,11-16H2,1-2H3.
What are the key properties of 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 422.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5307495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).