2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

C25H27ClN6O2S — CID 122446388

About 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (PubChem CID 122446388) has the molecular formula C25H27ClN6O2S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
• PubChem CID: 122446388
• Molecular Formula: C25H27ClN6O2S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.16
• IUPAC Name: 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cccc(-c2nc3ncc(Cl)c(NC4CCN(Cc5cccs5)CC4)c3[nH]2)c1
• InChI: InChI=1S/C25H27ClN6O2S/c1-27-21(33)15-34-18-5-2-4-16(12-18)24-30-23-22(20(26)13-28-25(23)31-24)29-17-7-9-32(10-8-17)14-19-6-3-11-35-19/h2-6,11-13,17H,7-10,14-15H2,1H3,(H,27,33)(H2,28,29,30,31)
• InChIKey: BJFMYXMEASIHNJ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The IUPAC name of 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (CID 122446388) is 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

What is the SMILES notation for 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The canonical SMILES for 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(-c2nc3ncc(Cl)c(NC4CCN(Cc5cccs5)CC4)c3[nH]2)c1.

What is the InChIKey of 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

The InChIKey is BJFMYXMEASIHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2S/c1-27-21(33)15-34-18-5-2-4-16(12-18)24-30-23-22(20(26)13-28-25(23)31-24)29-17-7-9-32(10-8-17)14-19-6-3-11-35-19/h2-6,11-13,17H,7-10,14-15H2,1H3,(H,27,33)(H2,28,29,30,31).

What are the key properties of 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?

2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 511.05 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-chloro-7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 122446388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).