2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one

C27H28N6O2S2 — CID 66994526

About 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 66994526) has the molecular formula C27H28N6O2S2 and a molecular weight of 532.70 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 66994526
• Molecular Formula: C27H28N6O2S2
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one
• SMILES: CC(C)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1
• InChI: InChI=1S/C27H28N6O2S2/c1-18(2)26(34)33-14-11-19(12-15-33)24-30-27(37-32-24)31-25-22(35-20-8-4-3-5-9-20)16-21(17-29-25)36-23-10-6-7-13-28-23/h3-10,13,16-19H,11-12,14-15H2,1-2H3,(H,29,30,31,32)
• InChIKey: IRQKJDXIOXGKIR-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.70
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one (CID 66994526) is 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)CC1.

What is the InChIKey of 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?

The InChIKey is IRQKJDXIOXGKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S2/c1-18(2)26(34)33-14-11-19(12-15-33)24-30-27(37-32-24)31-25-22(35-20-8-4-3-5-9-20)16-21(17-29-25)36-23-10-6-7-13-28-23/h3-10,13,16-19H,11-12,14-15H2,1-2H3,(H,29,30,31,32).

What are the key properties of 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one?

2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 532.70 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-[5-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 66994526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).