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

C23H24N6O4S2 — CID 25235374

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

(1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol (PubChem CID 25235374) has the molecular formula C23H24N6O4S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol
• PubChem CID: 25235374
• Molecular Formula: C23H24N6O4S2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.13
• IUPAC Name: (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol
• SMILES: CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)[C@@H](O)COC)ns1
• InChI: InChI=1S/C23H24N6O4S2/c1-3-15-17(7-6-10-24-15)33-18-11-14(34-19-8-4-5-9-25-19)12-26-21(18)27-23-28-22(29-35-23)20(31)16(30)13-32-2/h4-12,16,20,30-31H,3,13H2,1-2H3,(H,26,27,28,29)/t16-,20+/m0/s1
• InChIKey: GMWTVCFRMOODKB-OXJNMPFZSA-N
• XLogP: 4.01
• TPSA: 135.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol (CID 25235374) is (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol.

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

The canonical SMILES for (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol is CCc1ncccc1Oc1cc(Sc2ccccn2)cnc1Nc1nc([C@H](O)[C@@H](O)COC)ns1.

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

The InChIKey is GMWTVCFRMOODKB-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H24N6O4S2/c1-3-15-17(7-6-10-24-15)33-18-11-14(34-19-8-4-5-9-25-19)12-26-21(18)27-23-28-22(29-35-23)20(31)16(30)13-32-2/h4-12,16,20,30-31H,3,13H2,1-2H3,(H,26,27,28,29)/t16-,20+/m0/s1.

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

(1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol has a molecular weight of 512.62 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[5-[[3-[(2-ethyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]-3-methoxypropane-1,2-diol is sourced from PubChem (CID 25235374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).