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

C29H35FN4O2S — CID 93305347

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

2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (PubChem CID 93305347) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 93305347
• Molecular Formula: C29H35FN4O2S
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
• SMILES: Cc1cccc([C@@H]2SCC(=O)N(CC(=O)NCC(C)C)c3c2c(C(C)(C)C)nn3-c2ccc(F)cc2)c1
• InChI: InChI=1S/C29H35FN4O2S/c1-18(2)15-31-23(35)16-33-24(36)17-37-26(20-9-7-8-19(3)14-20)25-27(29(4,5)6)32-34(28(25)33)22-12-10-21(30)11-13-22/h7-14,18,26H,15-17H2,1-6H3,(H,31,35)/t26-/m0/s1
• InChIKey: NHZYVGLEWJNXRB-SANMLTNESA-N
• XLogP: 5.56
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (CID 93305347) is 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is Cc1cccc([C@@H]2SCC(=O)N(CC(=O)NCC(C)C)c3c2c(C(C)(C)C)nn3-c2ccc(F)cc2)c1.

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

The InChIKey is NHZYVGLEWJNXRB-SANMLTNESA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-18(2)15-31-23(35)16-33-24(36)17-37-26(20-9-7-8-19(3)14-20)25-27(29(4,5)6)32-34(28(25)33)22-12-10-21(30)11-13-22/h7-14,18,26H,15-17H2,1-6H3,(H,31,35)/t26-/m0/s1.

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

2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 522.69 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 93305347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).