tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

C32H30N4O4 — CID 58537217

IUPACtert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C32H30N4O4/c1-32(2,3)38-31(37)25-19-36(20-25)18-21-14-16-24(17-15-21)29-33-30(40-35-29)27-26(22-10-6-4-7-11-22)28(39-34-27)23-12-8-5-9-13-23/h4-17,25H,18-20H2,1-3H3
InChIKeyNPYMFFPQHBMQEG-UHFFFAOYSA-N
MW534.62 g/mol
LogP6.50
Rot. Bonds7

About tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate

tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 58537217) has the molecular formula C32H30N4O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID58537217
Molecular FormulaC32H30N4O4
Molecular Weight534.62 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1
InChIInChI=1S/C32H30N4O4/c1-32(2,3)38-31(37)25-19-36(20-25)18-21-14-16-24(17-15-21)29-33-30(40-35-29)27-26(22-10-6-4-7-11-22)28(39-34-27)23-12-8-5-9-13-23/h4-17,25H,18-20H2,1-3H3
InChIKeyNPYMFFPQHBMQEG-UHFFFAOYSA-N
XLogP6.50
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 58537219
1-[[4-[5-[4-(1,1-difluoroethyl)-5-phenyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846904
1-[[4-[5-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846820
tert-butyl 1-[[4-[5-[5-(2,3-dimethylbutyl)-4-propyl-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 91303662
1-[[4-[5-[4-(difluoromethyl)-3-phenyl-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 46846907
tert-butyl 1-[[3-methyl-4-[5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate
CID 90356322
1-[[4-[5-[3-pyridin-2-yl-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 140570713
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
tert-butyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]azetidine-3-carboxylate
CID 58504340
1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 162578968
ethyl 1-[[4-[5-(2-fluoro-3-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 91402291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate (CID 58537217) is tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is CC(C)(C)OC(=O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4-c4ccccc4)n3)cc2)C1.
What is the InChIKey of tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is NPYMFFPQHBMQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O4/c1-32(2,3)38-31(37)25-19-36(20-25)18-21-14-16-24(17-15-21)29-33-30(40-35-29)27-26(22-10-6-4-7-11-22)28(39-34-27)23-12-8-5-9-13-23/h4-17,25H,18-20H2,1-3H3.
What are the key properties of tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate?
tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-[5-(4,5-diphenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58537217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).