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

C27H26ClN7O3S — CID 122484918

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

2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide (PubChem CID 122484918) has the molecular formula C27H26ClN7O3S and a molecular weight of 564.07 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
• PubChem CID: 122484918
• Molecular Formula: C27H26ClN7O3S
• Molecular Weight: 564.07 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide
• SMILES: O=C(COc1ccc(-c2nc3ncc(Cl)c(NC4CCN(Cc5ccsc5)CC4)c3[nH]2)cc1)Nc1ccon1
• InChI: InChI=1S/C27H26ClN7O3S/c28-21-13-29-27-25(24(21)30-19-5-9-35(10-6-19)14-17-8-12-39-16-17)32-26(33-27)18-1-3-20(4-2-18)37-15-23(36)31-22-7-11-38-34-22/h1-4,7-8,11-13,16,19H,5-6,9-10,14-15H2,(H,31,34,36)(H2,29,30,32,33)
• InChIKey: PROZVPLHJRMZOU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 121.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.07
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide (CID 122484918) is 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide.

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

The canonical SMILES for 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide is O=C(COc1ccc(-c2nc3ncc(Cl)c(NC4CCN(Cc5ccsc5)CC4)c3[nH]2)cc1)Nc1ccon1.

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

The InChIKey is PROZVPLHJRMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O3S/c28-21-13-29-27-25(24(21)30-19-5-9-35(10-6-19)14-17-8-12-39-16-17)32-26(33-27)18-1-3-20(4-2-18)37-15-23(36)31-22-7-11-38-34-22/h1-4,7-8,11-13,16,19H,5-6,9-10,14-15H2,(H,31,34,36)(H2,29,30,32,33).

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

2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide has a molecular weight of 564.07 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-7-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-(1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 122484918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).