2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile

C16H16ClN3O3S — CID 139582251

IUPAC2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
SMILESCC1CCCN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)C1
InChIInChI=1S/C16H16ClN3O3S/c1-11-3-2-8-20(10-11)24(21,22)16-14(9-18)19-15(23-16)12-4-6-13(17)7-5-12/h4-7,11H,2-3,8,10H2,1H3
InChIKeyXMMBJXPQWKCROX-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.29
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile (PubChem CID 139582251) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
PubChem CID139582251
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile
SMILESCC1CCCN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)C1
InChIInChI=1S/C16H16ClN3O3S/c1-11-3-2-8-20(10-11)24(21,22)16-14(9-18)19-15(23-16)12-4-6-13(17)7-5-12/h4-7,11H,2-3,8,10H2,1H3
InChIKeyXMMBJXPQWKCROX-UHFFFAOYSA-N
XLogP3.29
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile (CID 139582251) is 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile is CC1CCCN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile?
The InChIKey is XMMBJXPQWKCROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-11-3-2-8-20(10-11)24(21,22)16-14(9-18)19-15(23-16)12-4-6-13(17)7-5-12/h4-7,11H,2-3,8,10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile has a molecular weight of 365.84 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(3-methylpiperidin-1-yl)sulfonyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 139582251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).