tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate

C28H32N4O4 — CID 164609844

IUPACtert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(-c3ccc(OCc4cccc(C#N)c4)cc3)on2)CC1
InChIInChI=1S/C28H32N4O4/c1-28(2,3)35-27(33)32-13-11-23(12-14-32)30-18-24-16-26(36-31-24)22-7-9-25(10-8-22)34-19-21-6-4-5-20(15-21)17-29/h4-10,15-16,23,30H,11-14,18-19H2,1-3H3
InChIKeyWFPXCYPBJHWDAT-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.28
Rot. Bonds7

About tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate (PubChem CID 164609844) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate
PubChem CID164609844
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Nametert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cc(-c3ccc(OCc4cccc(C#N)c4)cc3)on2)CC1
InChIInChI=1S/C28H32N4O4/c1-28(2,3)35-27(33)32-13-11-23(12-14-32)30-18-24-16-26(36-31-24)22-7-9-25(10-8-22)34-19-21-6-4-5-20(15-21)17-29/h4-10,15-16,23,30H,11-14,18-19H2,1-3H3
InChIKeyWFPXCYPBJHWDAT-UHFFFAOYSA-N
XLogP5.28
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-{4-[5-(4-Ethoxyphenyl)isoxazol-3-yl]butanoyl}-4-(4-methoxyphenyl)piperazine
CID 5309100
4-[5-(4-ethoxyphenyl)-3-isoxazolyl]-N-[(4-methylphenyl)methyl]butanamide
CID 11957211
4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]-N-(2-phenylethyl)butanamide
CID 6622707
N-[2-(4-ethoxyphenyl)ethyl]-4-[5-(4-ethoxyphenyl)-1,2-oxazol-3-yl]butanamide
CID 16009108
3-[[2-Fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 162395554
3-[[3-Fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164618347
4-[[4-[3-[[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164620422
5-[4-[(3,5-Dimethylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164620441
3-[[4-[3-[[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164622444
3-[[3-Methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164624843
3-[[2-Methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
CID 164625356
(3S,6S)-3,6-Diisobutyl-4-(5-(4-methoxyphenyl)isoxazole-3-carbonyl)piperazin-2-one
CID 60142636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate (CID 164609844) is tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cc(-c3ccc(OCc4cccc(C#N)c4)cc3)on2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is WFPXCYPBJHWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28(2,3)35-27(33)32-13-11-23(12-14-32)30-18-24-16-26(36-31-24)22-7-9-25(10-8-22)34-19-21-6-4-5-20(15-21)17-29/h4-10,15-16,23,30H,11-14,18-19H2,1-3H3.
What are the key properties of tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-[(3-cyanophenyl)methoxy]phenyl]-1,2-oxazol-3-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 164609844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).