N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C36H38N2O2S — CID 171153630

About N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 171153630) has the molecular formula C36H38N2O2S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 171153630
• Molecular Formula: C36H38N2O2S
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.27
• IUPAC Name: N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: Cc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc32)c1
• InChI: InChI=1S/C36H38N2O2S/c1-23-7-6-10-26(13-23)22-38-31-18-30(11-12-32(31)41-33(35(38)40)17-25-8-4-3-5-9-25)34(39)37-24(2)36-19-27-14-28(20-36)16-29(15-27)21-36/h3-13,17-18,24,27-29H,14-16,19-22H2,1-2H3,(H,37,39)
• InChIKey: PEWVWEZPIHLTDH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 171153630) is N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(CN2C(=O)C(=Cc3ccccc3)Sc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc32)c1.

What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is PEWVWEZPIHLTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O2S/c1-23-7-6-10-26(13-23)22-38-31-18-30(11-12-32(31)41-33(35(38)40)17-25-8-4-3-5-9-25)34(39)37-24(2)36-19-27-14-28(20-36)16-29(15-27)21-36/h3-13,17-18,24,27-29H,14-16,19-22H2,1-2H3,(H,37,39).

What are the key properties of N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 171153630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).