4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide

C23H17ClFN3O3S — CID 53472869

IUPAC4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H17ClFN3O3S/c1-26-21(29)14-4-9-18(10-5-14)30-13-19-23(32-20-11-6-16(24)12-27-20)31-22(28-19)15-2-7-17(25)8-3-15/h2-12H,13H2,1H3,(H,26,29)
InChIKeyRHKMMEOHBZLSEM-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.62
Rot. Bonds7

About 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide (PubChem CID 53472869) has the molecular formula C23H17ClFN3O3S and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide
PubChem CID53472869
Molecular FormulaC23H17ClFN3O3S
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H17ClFN3O3S/c1-26-21(29)14-4-9-18(10-5-14)30-13-19-23(32-20-11-6-16(24)12-27-20)31-22(28-19)15-2-7-17(25)8-3-15/h2-12H,13H2,1H3,(H,26,29)
InChIKeyRHKMMEOHBZLSEM-UHFFFAOYSA-N
XLogP5.62
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide?
The IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide (CID 53472869) is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide.
What is the SMILES notation for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide?
The canonical SMILES for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide is CNC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide?
The InChIKey is RHKMMEOHBZLSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S/c1-26-21(29)14-4-9-18(10-5-14)30-13-19-23(32-20-11-6-16(24)12-27-20)31-22(28-19)15-2-7-17(25)8-3-15/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide?
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide has a molecular weight of 469.93 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-methylbenzamide is sourced from PubChem (CID 53472869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).