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

C21H17ClN4O2S — CID 44815638

IUPAC2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C21H17ClN4O2S/c1-21(2,27)16-8-6-13(11-24-16)18-20(29-17-9-7-14(22)12-25-17)28-19(26-18)15-5-3-4-10-23-15/h3-12,27H,1-2H3
InChIKeyYKBYSCRQUMNHSY-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.23
Rot. Bonds5

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

2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 44815638) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID44815638
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C21H17ClN4O2S/c1-21(2,27)16-8-6-13(11-24-16)18-20(29-17-9-7-14(22)12-25-17)28-19(26-18)15-5-3-4-10-23-15/h3-12,27H,1-2H3
InChIKeyYKBYSCRQUMNHSY-UHFFFAOYSA-N
XLogP5.23
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (CID 44815638) is 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is YKBYSCRQUMNHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-21(2,27)16-8-6-13(11-24-16)18-20(29-17-9-7-14(22)12-25-17)28-19(26-18)15-5-3-4-10-23-15/h3-12,27H,1-2H3.
What are the key properties of 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 424.91 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 44815638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).