tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate

C30H34BrN3O4S — CID 58964703

IUPACtert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1cscn1
InChIInChI=1S/C30H34BrN3O4S/c1-20-26(33-27(36-20)22-8-7-9-23(31)14-22)17-34(16-24-18-39-19-32-24)15-21-10-12-25(13-11-21)37-30(5,6)28(35)38-29(2,3)4/h7-14,18-19H,15-17H2,1-6H3
InChIKeyAILCYPPFLFGANC-UHFFFAOYSA-N
MW612.59 g/mol
LogP7.57
Rot. Bonds10

About tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 58964703) has the molecular formula C30H34BrN3O4S and a molecular weight of 612.59 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID58964703
Molecular FormulaC30H34BrN3O4S
Molecular Weight612.59 g/mol
Exact Mass611.15
IUPAC Nametert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1cscn1
InChIInChI=1S/C30H34BrN3O4S/c1-20-26(33-27(36-20)22-8-7-9-23(31)14-22)17-34(16-24-18-39-19-32-24)15-21-10-12-25(13-11-21)37-30(5,6)28(35)38-29(2,3)4/h7-14,18-19H,15-17H2,1-6H3
InChIKeyAILCYPPFLFGANC-UHFFFAOYSA-N
XLogP7.57
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.59
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[(1-methylbenzimidazol-2-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 58964725
2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid
CID 58964724
3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22339980
ethyl 2-[4-[2-[2-(3-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoate
CID 23589999
2-[4-[[bis[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 23159283
tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 20605015
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]-N,N-diethylacetamide
CID 110414855
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
ethyl 2-[2,6-dimethyl-4-[[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23159238
2-[4-[2-[2-[3-(4-fluorophenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633490
2-[4-[[furan-2-ylmethyl-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 71459487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 58964703) is tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate is Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)OC(C)(C)C)cc1)Cc1cscn1.
What is the InChIKey of tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is AILCYPPFLFGANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4S/c1-20-26(33-27(36-20)22-8-7-9-23(31)14-22)17-34(16-24-18-39-19-32-24)15-21-10-12-25(13-11-21)37-30(5,6)28(35)38-29(2,3)4/h7-14,18-19H,15-17H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 612.59 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 58964703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).