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

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 Name: 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
• Molecular Formula: C21H17ClN4O2S
• Molecular Weight: 424.91 g/mol
• Exact Mass: 424.08
• IUPAC Name: 2-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-pyridin-2-yl-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
• SMILES: CC(C)(O)c1ccc(-c2nc(-c3ccccn3)oc2Sc2ccc(Cl)cn2)cn1
• InChI: 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
• InChIKey: YKBYSCRQUMNHSY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 84.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.91
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).