tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

C28H33N5O5 — CID 167333394

IUPACtert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
SMILESCN1CCN(c2ccc(-c3cccc(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)no4)c3O)cc2)C1=O
InChIInChI=1S/C28H33N5O5/c1-28(2,3)37-27(36)32-15-13-31(14-16-32)24-18-23(38-29-24)22-7-5-6-21(25(22)34)19-8-10-20(11-9-19)33-17-12-30(4)26(33)35/h5-11,18,34H,12-17H2,1-4H3
InChIKeyROMUDPCLNUKKAC-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (PubChem CID 167333394) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
PubChem CID167333394
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Nametert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
SMILESCN1CCN(c2ccc(-c3cccc(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)no4)c3O)cc2)C1=O
InChIInChI=1S/C28H33N5O5/c1-28(2,3)37-27(36)32-15-13-31(14-16-32)24-18-23(38-29-24)22-7-5-6-21(25(22)34)19-8-10-20(11-9-19)33-17-12-30(4)26(33)35/h5-11,18,34H,12-17H2,1-4H3
InChIKeyROMUDPCLNUKKAC-UHFFFAOYSA-N
XLogP4.64
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-[3-(4-acetamidophenyl)-2-methoxyphenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 166166891
N-[4-[3-[3-(4-acetylpiperazin-1-yl)-1,2-oxazol-5-yl]-2-hydroxyphenyl]phenyl]acetamide
CID 166166503
1-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one
CID 166166180
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
N-[4-[3-[3-[4-(benzenesulfonyl)piperazin-1-yl]-1,2-oxazol-5-yl]-2-hydroxyphenyl]phenyl]acetamide
CID 166167453
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166165996
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166167193
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
CID 23531025
tert-butyl 4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 95929891
tert-butyl 4-[4-(2H-oxazet-4-yl)phenyl]piperazine-1-carboxylate
CID 142155750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is CN1CCN(c2ccc(-c3cccc(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)no4)c3O)cc2)C1=O.
What is the InChIKey of tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
The InChIKey is ROMUDPCLNUKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-28(2,3)37-27(36)32-15-13-31(14-16-32)24-18-23(38-29-24)22-7-5-6-21(25(22)34)19-8-10-20(11-9-19)33-17-12-30(4)26(33)35/h5-11,18,34H,12-17H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167333394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).