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
SMILESCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1
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
MW422.55 g/mol
LogP3.94
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 422.55 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 Weight422.55 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
SMILESCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1
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
XLogP3.94
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

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

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Related Compounds

2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4187317
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78768459
1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 157392468
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(2,4-dimethyl-1,3-oxazol-5-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110680076
4-(4-methylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-one
CID 17493626
2-[(4-methylphenyl)methylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108997062
4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
CID 149406146
2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]ethanone
CID 110419597
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636

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 Cc1ccc(-c2nc(CSCC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)cc1.
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 422.55 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-(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).