1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

C27H23FN6O2S3 — CID 25099685

About 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 25099685) has the molecular formula C27H23FN6O2S3 and a molecular weight of 578.72 g/mol. Its IUPAC name is 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
• PubChem CID: 25099685
• Molecular Formula: C27H23FN6O2S3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.10
• IUPAC Name: 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C27H23FN6O2S3/c1-16(35)34-11-7-17(8-12-34)25-31-27(39-33-25)32-26-22(36-19-4-2-18(28)3-5-19)14-20(15-30-26)38-23-6-10-29-21-9-13-37-24(21)23/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,30,31,32,33)
• InChIKey: XCQHLQVENJZBNF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 93.13 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	578.72
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone (CID 25099685) is 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1.

What is the InChIKey of 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

The InChIKey is XCQHLQVENJZBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2S3/c1-16(35)34-11-7-17(8-12-34)25-31-27(39-33-25)32-26-22(36-19-4-2-18(28)3-5-19)14-20(15-30-26)38-23-6-10-29-21-9-13-37-24(21)23/h2-6,9-10,13-15,17H,7-8,11-12H2,1H3,(H,30,31,32,33).

What are the key properties of 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone?

1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 578.72 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 25099685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).