4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

C30H30N4O3S2 — CID 44623603

About 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide

4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (PubChem CID 44623603) has the molecular formula C30H30N4O3S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
• PubChem CID: 44623603
• Molecular Formula: C30H30N4O3S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.18
• IUPAC Name: 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
• SMILES: CC(=O)N1CCc2nc(C3(c4ccc(C(=O)Nc5cc(-c6cccs6)ccc5N)cc4)CCOCC3)sc2C1
• InChI: InChI=1S/C30H30N4O3S2/c1-19(35)34-13-10-24-27(18-34)39-29(33-24)30(11-14-37-15-12-30)22-7-4-20(5-8-22)28(36)32-25-17-21(6-9-23(25)31)26-3-2-16-38-26/h2-9,16-17H,10-15,18,31H2,1H3,(H,32,36)
• InChIKey: MUPQERPLQPHHSH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide (CID 44623603) is 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide.

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

The canonical SMILES for 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is CC(=O)N1CCc2nc(C3(c4ccc(C(=O)Nc5cc(-c6cccs6)ccc5N)cc4)CCOCC3)sc2C1.

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

The InChIKey is MUPQERPLQPHHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S2/c1-19(35)34-13-10-24-27(18-34)39-29(33-24)30(11-14-37-15-12-30)22-7-4-20(5-8-22)28(36)32-25-17-21(6-9-23(25)31)26-3-2-16-38-26/h2-9,16-17H,10-15,18,31H2,1H3,(H,32,36).

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

4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 558.73 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxan-4-yl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 44623603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).