1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol

C22H21N5O3S2 — CID 59443647

About 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol

1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol (PubChem CID 59443647) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol
• PubChem CID: 59443647
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol
• SMILES: Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(O)C(C)O)cs1
• InChI: InChI=1S/C22H21N5O3S2/c1-13-17(6-5-9-23-13)30-18-10-15(32-19-7-3-4-8-24-19)11-25-21(18)27-22-26-16(12-31-22)20(29)14(2)28/h3-12,14,20,28-29H,1-2H3,(H,25,26,27)
• InChIKey: RDJRYPUKHXKLGJ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?

The IUPAC name of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol (CID 59443647) is 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol.

What is the SMILES notation for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?

The canonical SMILES for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol is Cc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc(C(O)C(C)O)cs1.

What is the InChIKey of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?

The InChIKey is RDJRYPUKHXKLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-13-17(6-5-9-23-13)30-18-10-15(32-19-7-3-4-8-24-19)11-25-21(18)27-22-26-16(12-31-22)20(29)14(2)28/h3-12,14,20,28-29H,1-2H3,(H,25,26,27).

What are the key properties of 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol?

1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol has a molecular weight of 467.58 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]propane-1,2-diol is sourced from PubChem (CID 59443647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).