tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

C27H32N4O5 — CID 166166891

IUPACtert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccc(NC(C)=O)cc2)cccc1-c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1
InChIInChI=1S/C27H32N4O5/c1-18(32)28-20-11-9-19(10-12-20)21-7-6-8-22(25(21)34-5)23-17-24(29-36-23)30-13-15-31(16-14-30)26(33)35-27(2,3)4/h6-12,17H,13-16H2,1-5H3,(H,28,32)
InChIKeyXIUQWWVXYJXXRL-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (PubChem CID 166166891) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
PubChem CID166166891
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nametert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccc(NC(C)=O)cc2)cccc1-c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1
InChIInChI=1S/C27H32N4O5/c1-18(32)28-20-11-9-19(10-12-20)21-7-6-8-22(25(21)34-5)23-17-24(29-36-23)30-13-15-31(16-14-30)26(33)35-27(2,3)4/h6-12,17H,13-16H2,1-5H3,(H,28,32)
InChIKeyXIUQWWVXYJXXRL-UHFFFAOYSA-N
XLogP5.03
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 167333394
N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide
CID 167333600
1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone
CID 174259309
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CID 66693151
tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 166166718
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
CID 23531025
tert-butyl 4-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 110312683
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-(3-acetamidobenzoyl)-1,4-diazepane-1-carboxylate
CID 51123070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (CID 166166891) is tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is COc1c(-c2ccc(NC(C)=O)cc2)cccc1-c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1.
What is the InChIKey of tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
The InChIKey is XIUQWWVXYJXXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-18(32)28-20-11-9-19(10-12-20)21-7-6-8-22(25(21)34-5)23-17-24(29-36-23)30-13-15-31(16-14-30)26(33)35-27(2,3)4/h6-12,17H,13-16H2,1-5H3,(H,28,32).
What are the key properties of tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166166891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).