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

C29H34N4O5S — CID 98418889

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

2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 98418889) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-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)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 98418889
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-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(-c3ccc(C)cc3)c21
• InChI: InChI=1S/C29H34N4O5S/c1-18-6-9-20(10-7-18)33-28-25(27(31-33)29(2,3)4)26(19-8-11-21-22(14-19)38-17-37-21)39-16-24(35)32(28)15-23(34)30-12-13-36-5/h6-11,14,26H,12-13,15-17H2,1-5H3,(H,30,34)/t26-/m1/s1
• InChIKey: OINAGZKZZZEGJP-AREMUKBSSA-N
• XLogP: 4.14
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.14
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)-3-tert-butyl-1-(4-methylphenyl)-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)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide (CID 98418889) is 2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-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)-3-tert-butyl-1-(4-methylphenyl)-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)-3-tert-butyl-1-(4-methylphenyl)-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(-c3ccc(C)cc3)c21.

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

The InChIKey is OINAGZKZZZEGJP-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-18-6-9-20(10-7-18)33-28-25(27(31-33)29(2,3)4)26(19-8-11-21-22(14-19)38-17-37-21)39-16-24(35)32(28)15-23(34)30-12-13-36-5/h6-11,14,26H,12-13,15-17H2,1-5H3,(H,30,34)/t26-/m1/s1.

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

2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 550.68 g/mol, XLogP of 4.14, 7 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)-3-tert-butyl-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 98418889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).