ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate

C19H21N3O5S — CID 139583080

IUPACethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)CC1
InChIInChI=1S/C19H21N3O5S/c1-3-26-18(23)15-8-10-22(11-9-15)28(24,25)19-16(12-20)21-17(27-19)14-6-4-13(2)5-7-14/h4-7,15H,3,8-11H2,1-2H3
InChIKeyAMVYSYZXZGRUHL-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.49
Rot. Bonds5

About ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate

ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate (PubChem CID 139583080) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate
PubChem CID139583080
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)CC1
InChIInChI=1S/C19H21N3O5S/c1-3-26-18(23)15-8-10-22(11-9-15)28(24,25)19-16(12-20)21-17(27-19)14-6-4-13(2)5-7-14/h4-7,15H,3,8-11H2,1-2H3
InChIKeyAMVYSYZXZGRUHL-UHFFFAOYSA-N
XLogP2.49
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)sulfonyl]piperidine-4-carboxamide
CID 139582393
ethyl 1-[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carbonyl]piperidine-4-carboxylate
CID 50837293
ethyl 1-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 19258795
ethyl 1-[4-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 20958781
2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
CID 139582251
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 46688863
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate (CID 139583080) is ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2oc(-c3ccc(C)cc3)nc2C#N)CC1.
What is the InChIKey of ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate?
The InChIKey is AMVYSYZXZGRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-26-18(23)15-8-10-22(11-9-15)28(24,25)19-16(12-20)21-17(27-19)14-6-4-13(2)5-7-14/h4-7,15H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate?
ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 139583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).