2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

C26H36N4O5S — CID 93305549

About 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide

2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 93305549) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 93305549
• Molecular Formula: C26H36N4O5S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.24
• IUPAC Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)CN1C(=O)CS[C@H](c2ccc3c(c2)OCO3)c2c(C(C)(C)C)nn(C(C)(C)C)c21
• InChI: InChI=1S/C26H36N4O5S/c1-25(2,3)23-21-22(16-8-9-17-18(12-16)35-15-34-17)36-14-20(32)29(13-19(31)27-10-11-33-7)24(21)30(28-23)26(4,5)6/h8-9,12,22H,10-11,13-15H2,1-7H3,(H,27,31)/t22-/m1/s1
• InChIKey: YPOSPCBFJWPKIV-JOCHJYFZSA-N
• XLogP: 3.60
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 93305549) is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1C(=O)CS[C@H](c2ccc3c(c2)OCO3)c2c(C(C)(C)C)nn(C(C)(C)C)c21.

What is the InChIKey of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is YPOSPCBFJWPKIV-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-25(2,3)23-21-22(16-8-9-17-18(12-16)35-15-34-17)36-14-20(32)29(13-19(31)27-10-11-33-7)24(21)30(28-23)26(4,5)6/h8-9,12,22H,10-11,13-15H2,1-7H3,(H,27,31)/t22-/m1/s1.

What are the key properties of 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide?

2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 516.66 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(1,3-benzodioxol-5-yl)-1,3-ditert-butyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 93305549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).