5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide

C22H15ClFN3O2S2 — CID 54575339

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
SMILESCSc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H15ClFN3O2S2/c1-30-17-9-7-16(8-10-17)26-20(28)19-22(31-18-11-4-14(23)12-25-18)29-21(27-19)13-2-5-15(24)6-3-13/h2-12H,1H3,(H,26,28)
InChIKeyFWMLJGBYHUQTIT-UHFFFAOYSA-N
MW471.97 g/mol
LogP6.65
Rot. Bonds6

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide (PubChem CID 54575339) has the molecular formula C22H15ClFN3O2S2 and a molecular weight of 471.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
PubChem CID54575339
Molecular FormulaC22H15ClFN3O2S2
Molecular Weight471.97 g/mol
Exact Mass471.03
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide
SMILESCSc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H15ClFN3O2S2/c1-30-17-9-7-16(8-10-17)26-20(28)19-22(31-18-11-4-14(23)12-25-18)29-21(27-19)13-2-5-15(24)6-3-13/h2-12H,1H3,(H,26,28)
InChIKeyFWMLJGBYHUQTIT-UHFFFAOYSA-N
XLogP6.65
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.97
LogP ≤ 56.65
H-Bond Donors ≤ 51
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)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide (CID 54575339) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide is CSc1ccc(NC(=O)c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is FWMLJGBYHUQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S2/c1-30-17-9-7-16(8-10-17)26-20(28)19-22(31-18-11-4-14(23)12-25-18)29-21(27-19)13-2-5-15(24)6-3-13/h2-12H,1H3,(H,26,28).
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 471.97 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 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)-N-(4-methylsulfanylphenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 54575339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).