4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

C22H24N4O4S — CID 16646253

IUPAC4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-26(5-2)31(27,28)19-12-8-17(9-13-19)21-25-20(14-23)22(30-21)24-15-16-6-10-18(29-3)11-7-16/h6-13,24H,4-5,15H2,1-3H3
InChIKeyURJFFIJLFWWOQY-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.86
Rot. Bonds9

About 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide

4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 16646253) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID16646253
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-26(5-2)31(27,28)19-12-8-17(9-13-19)21-25-20(14-23)22(30-21)24-15-16-6-10-18(29-3)11-7-16/h6-13,24H,4-5,15H2,1-3H3
InChIKeyURJFFIJLFWWOQY-UHFFFAOYSA-N
XLogP3.86
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646235
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646185
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-5-amine
CID 18825407
3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid
CID 46300082
5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 163347468
N-benzyl-4-[4-cyano-5-(pyridin-3-ylmethylamino)-1,3-oxazol-2-yl]-N-methylbenzenesulfonamide
CID 16646652
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[2-(4-methoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646577
5-[(4-chlorophenyl)methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 693657
2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 155943072

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 16646253) is 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(OC)cc3)o2)cc1.
What is the InChIKey of 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is URJFFIJLFWWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-26(5-2)31(27,28)19-12-8-17(9-13-19)21-25-20(14-23)22(30-21)24-15-16-6-10-18(29-3)11-7-16/h6-13,24H,4-5,15H2,1-3H3.
What are the key properties of 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide?
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 440.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 16646253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).