1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one

C21H23N3O2S — CID 25458230

IUPAC1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(Cc3nc(-c4ccsc4)oc3C)CC2=O)c1
InChIInChI=1S/C21H23N3O2S/c1-15-4-3-5-17(10-15)11-24-8-7-23(13-20(24)25)12-19-16(2)26-21(22-19)18-6-9-27-14-18/h3-6,9-10,14H,7-8,11-13H2,1-2H3
InChIKeyKBUHQGUHEWFZHD-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.86
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one

1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one (PubChem CID 25458230) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
PubChem CID25458230
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(Cc3nc(-c4ccsc4)oc3C)CC2=O)c1
InChIInChI=1S/C21H23N3O2S/c1-15-4-3-5-17(10-15)11-24-8-7-23(13-20(24)25)12-19-16(2)26-21(22-19)18-6-9-27-14-18/h3-6,9-10,14H,7-8,11-13H2,1-2H3
InChIKeyKBUHQGUHEWFZHD-UHFFFAOYSA-N
XLogP3.86
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one with MolForge

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Related Compounds

1-(3-methoxyphenyl)-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one
CID 29253890
1-[(3-methoxyphenyl)methyl]-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 25375095
4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2-thiophen-3-yl-1,3-oxazole
CID 86796826
1-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperidin-4-ol
CID 110923157
5-methyl-4-[[3-[(3-methylphenoxy)methyl]piperidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole
CID 45202868
4-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 25382288
1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
CID 171328542
4-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]morpholine
CID 30851824
4-[(3-methylphenyl)methyl]-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 29150928
1-[(4-fluorophenyl)methyl]-4-[[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 25459491
1-cyclopentyl-4-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 42345695
5-methyl-2-thiophen-3-yl-4-(triazol-1-ylmethyl)-1,3-oxazole
CID 86816468

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one (CID 25458230) is 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one is Cc1cccc(CN2CCN(Cc3nc(-c4ccsc4)oc3C)CC2=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
The InChIKey is KBUHQGUHEWFZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-4-3-5-17(10-15)11-24-8-7-23(13-20(24)25)12-19-16(2)26-21(22-19)18-6-9-27-14-18/h3-6,9-10,14H,7-8,11-13H2,1-2H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one?
1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one has a molecular weight of 381.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 25458230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).