(1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol

C21H20N6O3S2 — CID 25235270

About (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol

(1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol (PubChem CID 25235270) has the molecular formula C21H20N6O3S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
• PubChem CID: 25235270
• Molecular Formula: C21H20N6O3S2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.10
• IUPAC Name: (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol
• SMILES: Cc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc([C@H](O)CO)ns2)c(C)n1
• InChI: InChI=1S/C21H20N6O3S2/c1-12-6-7-16(13(2)24-12)30-17-9-14(31-18-5-3-4-8-22-18)10-23-20(17)26-21-25-19(27-32-21)15(29)11-28/h3-10,15,28-29H,11H2,1-2H3,(H,23,25,26,27)/t15-/m1/s1
• InChIKey: NARRNXGFBLOLIN-OAHLLOKOSA-N
• XLogP: 4.05
• TPSA: 126.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?

The IUPAC name of (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol (CID 25235270) is (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol.

What is the SMILES notation for (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?

The canonical SMILES for (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol is Cc1ccc(Oc2cc(Sc3ccccn3)cnc2Nc2nc([C@H](O)CO)ns2)c(C)n1.

What is the InChIKey of (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?

The InChIKey is NARRNXGFBLOLIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N6O3S2/c1-12-6-7-16(13(2)24-12)30-17-9-14(31-18-5-3-4-8-22-18)10-23-20(17)26-21-25-19(27-32-21)15(29)11-28/h3-10,15,28-29H,11H2,1-2H3,(H,23,25,26,27)/t15-/m1/s1.

What are the key properties of (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol?

(1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol has a molecular weight of 468.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-[[3-[(2,6-dimethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]ethane-1,2-diol is sourced from PubChem (CID 25235270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).