N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide

C30H27FN6O3S3 — CID 87228865

About N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide

N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 87228865) has the molecular formula C30H27FN6O3S3 and a molecular weight of 634.78 g/mol. Its IUPAC name is N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 87228865
• Molecular Formula: C30H27FN6O3S3
• Molecular Weight: 634.78 g/mol
• Exact Mass: 634.13
• IUPAC Name: N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide
• SMILES: CC(=O)NCC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C30H27FN6O3S3/c1-18(38)33-16-27(39)37-11-7-19(8-12-37)24-17-42-30(35-24)36-29-25(40-21-4-2-20(31)3-5-21)14-22(15-34-29)43-26-6-10-32-23-9-13-41-28(23)26/h2-6,9-10,13-15,17,19H,7-8,11-12,16H2,1H3,(H,33,38)(H,34,35,36)
• InChIKey: CUIJELFPDVKLSJ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.78
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide (CID 87228865) is N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide.

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

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

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

The InChIKey is CUIJELFPDVKLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3S3/c1-18(38)33-16-27(39)37-11-7-19(8-12-37)24-17-42-30(35-24)36-29-25(40-21-4-2-20(31)3-5-21)14-22(15-34-29)43-26-6-10-32-23-9-13-41-28(23)26/h2-6,9-10,13-15,17,19H,7-8,11-12,16H2,1H3,(H,33,38)(H,34,35,36).

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

N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 634.78 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 87228865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).