1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

C28H27N7O2S2 — CID 59291790

About 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone

1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 59291790) has the molecular formula C28H27N7O2S2 and a molecular weight of 557.71 g/mol. Its IUPAC name is 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 59291790
• Molecular Formula: C28H27N7O2S2
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.17
• IUPAC Name: 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5c4ncn5C)cc3Oc3ccccc3)n2)CC1
• InChI: InChI=1S/C28H27N7O2S2/c1-18(36)35-12-9-19(10-13-35)22-16-38-28(32-22)33-26-23(37-20-6-4-3-5-7-20)14-21(15-30-26)39-24-8-11-29-27-25(24)31-17-34(27)2/h3-8,11,14-17,19H,9-10,12-13H2,1-2H3,(H,30,32,33)
• InChIKey: NZABEOWMFACHMG-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 59291790) is 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5c4ncn5C)cc3Oc3ccccc3)n2)CC1.

What is the InChIKey of 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?

The InChIKey is NZABEOWMFACHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S2/c1-18(36)35-12-9-19(10-13-35)22-16-38-28(32-22)33-26-23(37-20-6-4-3-5-7-20)14-21(15-30-26)39-24-8-11-29-27-25(24)31-17-34(27)2/h3-8,11,14-17,19H,9-10,12-13H2,1-2H3,(H,30,32,33).

What are the key properties of 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone?

1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 557.71 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-(3-methylimidazo[4,5-b]pyridin-7-yl)sulfanyl-3-phenoxy-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).