2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

C22H23ClN2O3S — CID 53494724

IUPAC2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H23ClN2O3S/c1-22(2,26)18-8-3-15(13-24-18)19-21(29-17-6-4-16(23)5-7-17)28-20(25-19)14-9-11-27-12-10-14/h3-8,13-14,26H,9-12H2,1-2H3
InChIKeyUIBRKKJLQJWMSH-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.66
Rot. Bonds5

About 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 53494724) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID53494724
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H23ClN2O3S/c1-22(2,26)18-8-3-15(13-24-18)19-21(29-17-6-4-16(23)5-7-17)28-20(25-19)14-9-11-27-12-10-14/h3-8,13-14,26H,9-12H2,1-2H3
InChIKeyUIBRKKJLQJWMSH-UHFFFAOYSA-N
XLogP5.66
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (CID 53494724) is 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is UIBRKKJLQJWMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-22(2,26)18-8-3-15(13-24-18)19-21(29-17-6-4-16(23)5-7-17)28-20(25-19)14-9-11-27-12-10-14/h3-8,13-14,26H,9-12H2,1-2H3.
What are the key properties of 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 430.96 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 53494724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).