4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide

C26H23FN6O3S4 — CID 25099772

About 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide

4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide (PubChem CID 25099772) has the molecular formula C26H23FN6O3S4 and a molecular weight of 614.78 g/mol. Its IUPAC name is 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide
• PubChem CID: 25099772
• Molecular Formula: C26H23FN6O3S4
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.07
• IUPAC Name: 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide
• SMILES: NS(=O)(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C26H23FN6O3S4/c27-17-1-3-18(4-2-17)36-22-13-19(39-23-5-9-29-20-8-12-37-24(20)23)14-30-25(22)32-26-31-21(15-38-26)16-6-10-33(11-7-16)40(28,34)35/h1-5,8-9,12-16H,6-7,10-11H2,(H2,28,34,35)(H,30,31,32)
• InChIKey: XAPLLUONVHGMET-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide (CID 25099772) is 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide.

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

The canonical SMILES for 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide is NS(=O)(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1.

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

The InChIKey is XAPLLUONVHGMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3S4/c27-17-1-3-18(4-2-17)36-22-13-19(39-23-5-9-29-20-8-12-37-24(20)23)14-30-25(22)32-26-31-21(15-38-26)16-6-10-33(11-7-16)40(28,34)35/h1-5,8-9,12-16H,6-7,10-11H2,(H2,28,34,35)(H,30,31,32).

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

4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide has a molecular weight of 614.78 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidine-1-sulfonamide is sourced from PubChem (CID 25099772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).