3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one

C23H25N3O5S — CID 69456888

IUPAC3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(C(=O)C=CN(C)C)c3)o2)c1
InChIInChI=1S/C23H25N3O5S/c1-5-32(28,29)18-9-10-21(30-4)19(14-18)25-23-24-15-22(31-23)17-8-6-7-16(13-17)20(27)11-12-26(2)3/h6-15H,5H2,1-4H3,(H,24,25)
InChIKeyHQKAQJURNFDZBQ-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.15
Rot. Bonds9

About 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one

3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one (PubChem CID 69456888) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one
PubChem CID69456888
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(C(=O)C=CN(C)C)c3)o2)c1
InChIInChI=1S/C23H25N3O5S/c1-5-32(28,29)18-9-10-21(30-4)19(14-18)25-23-24-15-22(31-23)17-8-6-7-16(13-17)20(27)11-12-26(2)3/h6-15H,5H2,1-4H3,(H,24,25)
InChIKeyHQKAQJURNFDZBQ-UHFFFAOYSA-N
XLogP4.15
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl] benzoate
CID 18439660
N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine
CID 18439732
N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine
CID 18439730
4-methoxy-N,N-dimethyl-3-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]amino]benzenesulfonamide
CID 18439663
4-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 10099946
N-ethyl-4-methoxy-3-[[5-(3-pyridin-2-ylphenyl)-1,3-oxazol-2-yl]amino]benzenesulfonamide
CID 18439744
N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(oxolan-3-yloxy)phenyl]-1,3-oxazol-2-amine
CID 18439737
N-[5-ethylsulfonyl-2-[2-(triazol-1-yl)ethoxy]phenyl]-5-phenyl-1,3-oxazol-2-amine
CID 10048827
N-(3-ethylsulfonylphenyl)-5-phenyl-1,3-oxazol-2-amine
CID 5329848
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
4-methoxy-3-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 142884261
methyl 3-(2-anilino-1,3-oxazol-5-yl)benzoate
CID 139441240

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one (CID 69456888) is 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(C(=O)C=CN(C)C)c3)o2)c1.
What is the InChIKey of 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one?
The InChIKey is HQKAQJURNFDZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-5-32(28,29)18-9-10-21(30-4)19(14-18)25-23-24-15-22(31-23)17-8-6-7-16(13-17)20(27)11-12-26(2)3/h6-15H,5H2,1-4H3,(H,24,25).
What are the key properties of 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one?
3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one has a molecular weight of 455.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[3-[2-(5-ethylsulfonyl-2-methoxyanilino)-1,3-oxazol-5-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 69456888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).