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

C30H29FN6O2S3 — CID 59291808

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

2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 59291808) has the molecular formula C30H29FN6O2S3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 59291808
• Molecular Formula: C30H29FN6O2S3
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.15
• IUPAC Name: 2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
• SMILES: CN(C)CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccnc5ccsc45)cc3Oc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C30H29FN6O2S3/c1-36(2)17-27(38)37-12-8-19(9-13-37)24-18-41-30(34-24)35-29-25(39-21-5-3-20(31)4-6-21)15-22(16-33-29)42-26-7-11-32-23-10-14-40-28(23)26/h3-7,10-11,14-16,18-19H,8-9,12-13,17H2,1-2H3,(H,33,34,35)
• InChIKey: ZSJAJKMLBDBLBE-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone (CID 59291808) is 2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone.

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

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

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

The InChIKey is ZSJAJKMLBDBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O2S3/c1-36(2)17-27(38)37-12-8-19(9-13-37)24-18-41-30(34-24)35-29-25(39-21-5-3-20(31)4-6-21)15-22(16-33-29)42-26-7-11-32-23-10-14-40-28(23)26/h3-7,10-11,14-16,18-19H,8-9,12-13,17H2,1-2H3,(H,33,34,35).

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

2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 620.80 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59291808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).