5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile

C22H28N4O4S — CID 16646514

IUPAC5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC(C)OC(C)C4)o3)cc2)C1
InChIInChI=1S/C22H28N4O4S/c1-15-5-4-10-26(12-15)31(27,28)19-8-6-18(7-9-19)21-24-20(11-23)22(30-21)25-13-16(2)29-17(3)14-25/h6-9,15-17H,4-5,10,12-14H2,1-3H3
InChIKeyRXVQDILEFMIRKT-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.25
Rot. Bonds4

About 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile

5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 16646514) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
PubChem CID16646514
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
SMILESCC1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC(C)OC(C)C4)o3)cc2)C1
InChIInChI=1S/C22H28N4O4S/c1-15-5-4-10-26(12-15)31(27,28)19-8-6-18(7-9-19)21-24-20(11-23)22(30-21)25-13-16(2)29-17(3)14-25/h6-9,15-17H,4-5,10,12-14H2,1-3H3
InChIKeyRXVQDILEFMIRKT-UHFFFAOYSA-N
XLogP3.25
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(azepan-1-yl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589071
5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858747
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858746
4-[4-cyano-5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 51858669
5-[(4-methylphenyl)methylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589040
5-(4-methoxyanilino)-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589068
2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
CID 139582251
2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazole-4-carbonitrile
CID 949736
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51858840
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045
5-[3-(diethylamino)propylamino]-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 51858803
5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 16646528

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile (CID 16646514) is 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile is CC1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC(C)OC(C)C4)o3)cc2)C1.
What is the InChIKey of 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is RXVQDILEFMIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-15-5-4-10-26(12-15)31(27,28)19-8-6-18(7-9-19)21-24-20(11-23)22(30-21)25-13-16(2)29-17(3)14-25/h6-9,15-17H,4-5,10,12-14H2,1-3H3.
What are the key properties of 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile?
5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 444.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylmorpholin-4-yl)-2-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 16646514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).