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

C21H25N3O6S2 — CID 87798228

IUPAC[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate
SMILESCC(=O)ON(Cc1cccc(OCCc2nc(-c3cccs3)oc2C)c1)S(=O)(=O)N(C)C
InChIInChI=1S/C21H25N3O6S2/c1-15-19(22-21(29-15)20-9-6-12-31-20)10-11-28-18-8-5-7-17(13-18)14-24(30-16(2)25)32(26,27)23(3)4/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeyYSORMSDLWODKMU-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.42
Rot. Bonds10

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

[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate (PubChem CID 87798228) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate.

Molecular Properties

Compound Name[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate
PubChem CID87798228
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC Name[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate
SMILESCC(=O)ON(Cc1cccc(OCCc2nc(-c3cccs3)oc2C)c1)S(=O)(=O)N(C)C
InChIInChI=1S/C21H25N3O6S2/c1-15-19(22-21(29-15)20-9-6-12-31-20)10-11-28-18-8-5-7-17(13-18)14-24(30-16(2)25)32(26,27)23(3)4/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeyYSORMSDLWODKMU-UHFFFAOYSA-N
XLogP3.42
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate
CID 69361063
[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-[(4-methylphenyl)sulfamoyl]amino] acetate
CID 91040362
2-[(4-chloro-N-methylanilino)-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]-2-sulfonylacetic acid
CID 87813909
2-[[methyl(phenyl)sulfamoyl]-[[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 59003719
(2S)-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 146675094
2-[[3-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(5-thiophen-2-ylthiophen-2-yl)methyl]amino]acetic acid
CID 20604902
N-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-5-thiophen-2-ylthiophene-2-carboxamide
CID 71083133
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
ethyl 2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[methyl(phenyl)sulfamoyl]amino]acetate
CID 69361787
N-[(3-chlorophenyl)methyl]-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 24665990
2-[[methyl(phenyl)sulfamoyl]-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11614149

Frequently Asked Questions

What is the IUPAC name of [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate?
The IUPAC name of [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate (CID 87798228) is [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate.
What is the SMILES notation for [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate?
The canonical SMILES for [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate is CC(=O)ON(Cc1cccc(OCCc2nc(-c3cccs3)oc2C)c1)S(=O)(=O)N(C)C.
What is the InChIKey of [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate?
The InChIKey is YSORMSDLWODKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-15-19(22-21(29-15)20-9-6-12-31-20)10-11-28-18-8-5-7-17(13-18)14-24(30-16(2)25)32(26,27)23(3)4/h5-9,12-13H,10-11,14H2,1-4H3.
What are the key properties of [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate?
[dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate has a molecular weight of 479.58 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylsulfamoyl-[[3-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino] acetate is sourced from PubChem (CID 87798228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).