3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C28H28N4O3S — CID 123342305

About 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 123342305) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• PubChem CID: 123342305
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
• SMILES: CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(C5=CCCC=CO5)cc4)c3)sc2C1
• InChI: InChI=1S/C28H28N4O3S/c1-32-14-13-23-25(18-32)36-28(30-23)31-27(34)22-7-5-6-19(16-22)17-29-26(33)21-11-9-20(10-12-21)24-8-3-2-4-15-35-24/h4-12,15-16H,2-3,13-14,17-18H2,1H3,(H,29,33)(H,30,31,34)
• InChIKey: PSGBNIBZNULDTE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The IUPAC name of 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 123342305) is 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

What is the SMILES notation for 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The canonical SMILES for 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4ccc(C5=CCCC=CO5)cc4)c3)sc2C1.

What is the InChIKey of 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

The InChIKey is PSGBNIBZNULDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-32-14-13-23-25(18-32)36-28(30-23)31-27(34)22-7-5-6-19(16-22)17-29-26(33)21-11-9-20(10-12-21)24-8-3-2-4-15-35-24/h4-12,15-16H,2-3,13-14,17-18H2,1H3,(H,29,33)(H,30,31,34).

What are the key properties of 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?

3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 500.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-(4,5-dihydrooxepin-2-yl)benzoyl]amino]methyl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 123342305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).