5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole

C21H22ClN3O4S3 — CID 53493657

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
SMILESCS(=O)c1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H22ClN3O4S3/c1-31(26)17-6-3-14(4-7-17)19-21(30-18-8-5-16(22)13-23-18)29-20(24-19)15-9-11-25(12-10-15)32(2,27)28/h3-8,13,15H,9-12H2,1-2H3
InChIKeyWRUDMZGOZLEOBR-UHFFFAOYSA-N
MW512.08 g/mol
LogP4.42
Rot. Bonds6

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole

5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole (PubChem CID 53493657) has the molecular formula C21H22ClN3O4S3 and a molecular weight of 512.08 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
PubChem CID53493657
Molecular FormulaC21H22ClN3O4S3
Molecular Weight512.08 g/mol
Exact Mass511.05
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
SMILESCS(=O)c1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H22ClN3O4S3/c1-31(26)17-6-3-14(4-7-17)19-21(30-18-8-5-16(22)13-23-18)29-20(24-19)15-9-11-25(12-10-15)32(2,27)28/h3-8,13,15H,9-12H2,1-2H3
InChIKeyWRUDMZGOZLEOBR-UHFFFAOYSA-N
XLogP4.42
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole (CID 53493657) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole is CS(=O)c1ccc(-c2nc(C3CCN(S(C)(=O)=O)CC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The InChIKey is WRUDMZGOZLEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S3/c1-31(26)17-6-3-14(4-7-17)19-21(30-18-8-5-16(22)13-23-18)29-20(24-19)15-9-11-25(12-10-15)32(2,27)28/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole has a molecular weight of 512.08 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole is sourced from PubChem (CID 53493657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).