tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate

C22H29N3O4 — CID 110406385

IUPACtert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate
SMILESCc1ccc(-c2nc(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(C)o2)cc1
InChIInChI=1S/C22H29N3O4/c1-15-6-8-17(9-7-15)20-23-18(16(2)28-20)14-19(26)24-10-12-25(13-11-24)21(27)29-22(3,4)5/h6-9H,10-14H2,1-5H3
InChIKeyZANYQJFUCYBXJA-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 110406385) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate
PubChem CID110406385
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate
SMILESCc1ccc(-c2nc(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(C)o2)cc1
InChIInChI=1S/C22H29N3O4/c1-15-6-8-17(9-7-15)20-23-18(16(2)28-20)14-19(26)24-10-12-25(13-11-24)21(27)29-22(3,4)5/h6-9H,10-14H2,1-5H3
InChIKeyZANYQJFUCYBXJA-UHFFFAOYSA-N
XLogP3.58
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
1-(4-acetylpiperazin-1-yl)-2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethanone
CID 110408743
2-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 110371827
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110371629
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110371744
1-(4-aminopiperidin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 119374953
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009
1-(4-acetylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355555
tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 31913134

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate (CID 110406385) is tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate is Cc1ccc(-c2nc(CC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(C)o2)cc1.
What is the InChIKey of tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is ZANYQJFUCYBXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-6-8-17(9-7-15)20-23-18(16(2)28-20)14-19(26)24-10-12-25(13-11-24)21(27)29-22(3,4)5/h6-9H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).