[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate

C29H31N3O6S — CID 91040362

IUPAC[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate
SMILESCC(=O)ON(Cc1cccc(OCCc2nc(-c3ccc(C)cc3)oc2C)c1)S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H31N3O6S/c1-20-8-12-25(13-9-20)29-30-28(22(3)37-29)16-17-36-27-7-5-6-24(18-27)19-32(38-23(4)33)39(34,35)31-26-14-10-21(2)11-15-26/h5-15,18,31H,16-17,19H2,1-4H3
InChIKeySMACANKYEFWJHD-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.53
Rot. Bonds11

About [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate

[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate (PubChem CID 91040362) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate.

Molecular Properties

Compound Name[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate
PubChem CID91040362
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Name[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate
SMILESCC(=O)ON(Cc1cccc(OCCc2nc(-c3ccc(C)cc3)oc2C)c1)S(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C29H31N3O6S/c1-20-8-12-25(13-9-20)29-30-28(22(3)37-29)16-17-36-27-7-5-6-24(18-27)19-32(38-23(4)33)39(34,35)31-26-14-10-21(2)11-15-26/h5-15,18,31H,16-17,19H2,1-4H3
InChIKeySMACANKYEFWJHD-UHFFFAOYSA-N
XLogP5.53
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate
CID 87798228
methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69363364
2-[benzyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 16739272
1-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propan-2-one
CID 59067238
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
CID 22087544
2-[[(4-chlorophenyl)-methylsulfamoyl]-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11599579
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(methylsulfamoyl)amino]acetic acid
CID 91438051
2-[3-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]acetic acid
CID 22169844
2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 22087557
methyl 6-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]hexanoate
CID 23568566
5-methyl-2-phenyl-4-[2-(3-propylphenoxy)ethyl]-1,3-oxazole
CID 23402836
3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanal
CID 58977434

Frequently Asked Questions

What is the IUPAC name of [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate?
The IUPAC name of [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate (CID 91040362) is [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate.
What is the SMILES notation for [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate?
The canonical SMILES for [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate is CC(=O)ON(Cc1cccc(OCCc2nc(-c3ccc(C)cc3)oc2C)c1)S(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate?
The InChIKey is SMACANKYEFWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-20-8-12-25(13-9-20)29-30-28(22(3)37-29)16-17-36-27-7-5-6-24(18-27)19-32(38-23(4)33)39(34,35)31-26-14-10-21(2)11-15-26/h5-15,18,31H,16-17,19H2,1-4H3.
What are the key properties of [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate?
[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate has a molecular weight of 549.65 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate is sourced from PubChem (CID 91040362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).