N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C32H35N5O2S — CID 42813771

About N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 42813771) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 42813771
• Molecular Formula: C32H35N5O2S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCCN(C)C)C(=O)CSC3c2cccc(C)c2)cc1
• InChI: InChI=1S/C32H35N5O2S/c1-22-13-15-26(16-14-22)37-32-29(30(34-37)24-10-6-5-7-11-24)31(25-12-8-9-23(2)19-25)40-21-28(39)36(32)20-27(38)33-17-18-35(3)4/h5-16,19,31H,17-18,20-21H2,1-4H3,(H,33,38)
• InChIKey: FECCNOAREXNLGX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 42813771) is N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCCN(C)C)C(=O)CSC3c2cccc(C)c2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

The InChIKey is FECCNOAREXNLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-22-13-15-26(16-14-22)37-32-29(30(34-37)24-10-6-5-7-11-24)31(25-12-8-9-23(2)19-25)40-21-28(39)36(32)20-27(38)33-17-18-35(3)4/h5-16,19,31H,17-18,20-21H2,1-4H3,(H,33,38).

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?

N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 553.73 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 42813771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).