tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate

C26H31N3O4 — CID 55850173

IUPACtert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate
SMILESCc1ccc(-c2cnc(CCC(=O)Nc3cccc(CN(C)C(=O)OC(C)(C)C)c3)o2)cc1
InChIInChI=1S/C26H31N3O4/c1-18-9-11-20(12-10-18)22-16-27-24(32-22)14-13-23(30)28-21-8-6-7-19(15-21)17-29(5)25(31)33-26(2,3)4/h6-12,15-16H,13-14,17H2,1-5H3,(H,28,30)
InChIKeyXLUNUDHMPZJURP-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate (PubChem CID 55850173) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate
PubChem CID55850173
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate
SMILESCc1ccc(-c2cnc(CCC(=O)Nc3cccc(CN(C)C(=O)OC(C)(C)C)c3)o2)cc1
InChIInChI=1S/C26H31N3O4/c1-18-9-11-20(12-10-18)22-16-27-24(32-22)14-13-23(30)28-21-8-6-7-19(15-21)17-29(5)25(31)33-26(2,3)4/h6-12,15-16H,13-14,17H2,1-5H3,(H,28,30)
InChIKeyXLUNUDHMPZJURP-UHFFFAOYSA-N
XLogP5.59
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17422468
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961650
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfonylphenyl)propanamide
CID 34237447
tert-butyl N-[[3-[3-(3,4-difluorophenyl)propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 55850433
N-(2-anilino-2-oxoethyl)-N-methyl-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 55637742
N-(3,5-dimethoxyphenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 17422470
N-[4-(methoxymethyl)phenyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 119049686
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(3-methoxyphenyl)propanamide
CID 17437982
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 38404443
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579827
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 30839863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate (CID 55850173) is tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate is Cc1ccc(-c2cnc(CCC(=O)Nc3cccc(CN(C)C(=O)OC(C)(C)C)c3)o2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate?
The InChIKey is XLUNUDHMPZJURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-9-11-20(12-10-18)22-16-27-24(32-22)14-13-23(30)28-21-8-6-7-19(15-21)17-29(5)25(31)33-26(2,3)4/h6-12,15-16H,13-14,17H2,1-5H3,(H,28,30).
What are the key properties of tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 55850173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).