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

C20H19ClFN3O3S2 — CID 44815980

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
SMILESCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H19ClFN3O3S2/c1-30(26,27)25-10-8-13(9-11-25)18-20(29-17-7-4-15(21)12-23-17)28-19(24-18)14-2-5-16(22)6-3-14/h2-7,12-13H,8-11H2,1H3
InChIKeyKUYGCTHKVSKFKZ-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.82
Rot. Bonds5

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

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole (PubChem CID 44815980) has the molecular formula C20H19ClFN3O3S2 and a molecular weight of 467.98 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
PubChem CID44815980
Molecular FormulaC20H19ClFN3O3S2
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
SMILESCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)CC1
InChIInChI=1S/C20H19ClFN3O3S2/c1-30(26,27)25-10-8-13(9-11-25)18-20(29-17-7-4-15(21)12-23-17)28-19(24-18)14-2-5-16(22)6-3-14/h2-7,12-13H,8-11H2,1H3
InChIKeyKUYGCTHKVSKFKZ-UHFFFAOYSA-N
XLogP4.82
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole (CID 44815980) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole is CS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)CC1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
The InChIKey is KUYGCTHKVSKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2/c1-30(26,27)25-10-8-13(9-11-25)18-20(29-17-7-4-15(21)12-23-17)28-19(24-18)14-2-5-16(22)6-3-14/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole has a molecular weight of 467.98 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole is sourced from PubChem (CID 44815980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).