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

C20H20ClN3O3S2 — CID 53493516

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(C3CCNCC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-29(25,26)16-5-2-13(3-6-16)18-20(28-17-7-4-15(21)12-23-17)27-19(24-18)14-8-10-22-11-9-14/h2-7,12,14,22H,8-11H2,1H3
InChIKeyFNXOIGLOHNOQKF-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.41
Rot. Bonds5

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

5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole (PubChem CID 53493516) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole
PubChem CID53493516
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(C3CCNCC3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C20H20ClN3O3S2/c1-29(25,26)16-5-2-13(3-6-16)18-20(28-17-7-4-15(21)12-23-17)27-19(24-18)14-8-10-22-11-9-14/h2-7,12,14,22H,8-11H2,1H3
InChIKeyFNXOIGLOHNOQKF-UHFFFAOYSA-N
XLogP4.41
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.41
H-Bond Donors ≤ 51
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-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole (CID 53493516) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole is CS(=O)(=O)c1ccc(-c2nc(C3CCNCC3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole?
The InChIKey is FNXOIGLOHNOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c1-29(25,26)16-5-2-13(3-6-16)18-20(28-17-7-4-15(21)12-23-17)27-19(24-18)14-8-10-22-11-9-14/h2-7,12,14,22H,8-11H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole has a molecular weight of 449.99 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 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-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole is sourced from PubChem (CID 53493516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).