N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C23H27N3O3S — CID 50776845

About N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide

N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 50776845) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• PubChem CID: 50776845
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
• SMILES: CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(C)cc1)C(=O)CS2
• InChI: InChI=1S/C23H27N3O3S/c1-4-25(5-2)23(29)18-10-11-20-19(12-18)26(22(28)15-30-20)14-21(27)24-13-17-8-6-16(3)7-9-17/h6-12H,4-5,13-15H2,1-3H3,(H,24,27)
• InChIKey: HCEYICUVJWGWLY-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The IUPAC name of N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 50776845) is N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

What is the SMILES notation for N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The canonical SMILES for N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NCc1ccc(C)cc1)C(=O)CS2.

What is the InChIKey of N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

The InChIKey is HCEYICUVJWGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-25(5-2)23(29)18-10-11-20-19(12-18)26(22(28)15-30-20)14-21(27)24-13-17-8-6-16(3)7-9-17/h6-12H,4-5,13-15H2,1-3H3,(H,24,27).

What are the key properties of N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?

N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 50776845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).