2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid

C25H28N6O5S — CID 11519294

About 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid

2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid (PubChem CID 11519294) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid
• PubChem CID: 11519294
• Molecular Formula: C25H28N6O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.18
• IUPAC Name: 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid
• SMILES: COc1ccc2ncnc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3CC(=O)O)c2c1
• InChI: InChI=1S/C25H28N6O5S/c1-35-18-5-6-20-19(8-18)25(28-14-27-20)36-12-17-4-2-16(10-31(17)11-23(33)34)26-9-15-3-7-21-24(29-15)30-22(32)13-37-21/h3,5-8,14,16-17,26H,2,4,9-13H2,1H3,(H,33,34)(H,29,30,32)/t16-,17+/m1/s1
• InChIKey: IDJZIYASVCPJQW-SJORKVTESA-N
• XLogP: 2.16
• TPSA: 138.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid (CID 11519294) is 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid is COc1ccc2ncnc(OC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CS5)CN3CC(=O)O)c2c1.

What is the InChIKey of 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid?

The InChIKey is IDJZIYASVCPJQW-SJORKVTESA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-35-18-5-6-20-19(8-18)25(28-14-27-20)36-12-17-4-2-16(10-31(17)11-23(33)34)26-9-15-3-7-21-24(29-15)30-22(32)13-37-21/h3,5-8,14,16-17,26H,2,4,9-13H2,1H3,(H,33,34)(H,29,30,32)/t16-,17+/m1/s1.

What are the key properties of 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid?

2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid has a molecular weight of 524.60 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R)-2-[(6-methoxyquinazolin-4-yl)oxymethyl]-5-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methylamino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 11519294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).