(7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

C21H21N3O3S — CID 52899399

About (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

(7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 52899399) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
• PubChem CID: 52899399
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
• SMILES: CNc1nc2c(s1)[C@@H](c1cccc(OC)c1OCc1ccccc1)CC(=O)N2
• InChI: InChI=1S/C21H21N3O3S/c1-22-21-24-20-19(28-21)15(11-17(25)23-20)14-9-6-10-16(26-2)18(14)27-12-13-7-4-3-5-8-13/h3-10,15H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1
• InChIKey: HLBKWWBEYRZKHZ-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

The IUPAC name of (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 52899399) is (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

What is the SMILES notation for (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

The canonical SMILES for (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is CNc1nc2c(s1)[C@@H](c1cccc(OC)c1OCc1ccccc1)CC(=O)N2.

What is the InChIKey of (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

The InChIKey is HLBKWWBEYRZKHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-22-21-24-20-19(28-21)15(11-17(25)23-20)14-9-6-10-16(26-2)18(14)27-12-13-7-4-3-5-8-13/h3-10,15H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t15-/m1/s1.

What are the key properties of (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?

(7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 395.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 52899399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).