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

C23H26N4O2S — CID 3237129

IUPAC2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1
InChIInChI=1S/C23H26N4O2S/c1-17-6-5-7-19(14-17)23-25-20(18(2)29-23)15-30-16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyHBPMOCZBXBSACC-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.94
Rot. Bonds6

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

2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 3237129) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID3237129
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1
InChIInChI=1S/C23H26N4O2S/c1-17-6-5-7-19(14-17)23-25-20(18(2)29-23)15-30-16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyHBPMOCZBXBSACC-UHFFFAOYSA-N
XLogP3.94
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.94
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-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 3237129) is 2-[[5-methyl-2-(3-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-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is Cc1cccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1.
What is the InChIKey of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is HBPMOCZBXBSACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17-6-5-7-19(14-17)23-25-20(18(2)29-23)15-30-16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 422.55 g/mol, XLogP of 3.94, 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-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3237129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).