methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate

C22H21N5O4S — CID 90528542

About methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate (PubChem CID 90528542) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
• PubChem CID: 90528542
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1
• InChI: InChI=1S/C22H21N5O4S/c1-31-21(30)14-5-7-15(8-6-14)24-19(28)13-27-11-9-16-18(12-27)32-22(25-16)26-20(29)17-4-2-3-10-23-17/h2-8,10H,9,11-13H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: XRENQCUPRSMPOC-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate (CID 90528542) is methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCc3nc(NC(=O)c4ccccn4)sc3C2)cc1.

What is the InChIKey of methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?

The InChIKey is XRENQCUPRSMPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-31-21(30)14-5-7-15(8-6-14)24-19(28)13-27-11-9-16-18(12-27)32-22(25-16)26-20(29)17-4-2-3-10-23-17/h2-8,10H,9,11-13H2,1H3,(H,24,28)(H,25,26,29).

What are the key properties of methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate?

methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate has a molecular weight of 451.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-(pyridine-2-carbonylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 90528542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).