N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

C53H55N5O7S — CID 160589820

About N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 160589820) has the molecular formula C53H55N5O7S and a molecular weight of 906.12 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
• PubChem CID: 160589820
• Molecular Formula: C53H55N5O7S
• Molecular Weight: 906.12 g/mol
• Exact Mass: 905.38
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C27H28N2O3.C26H27N3O4S/c1-32-26(30)24-12-10-21(11-13-24)20-29(27(31)28-18-6-3-7-19-28)25-16-14-23(15-17-25)22-8-4-2-5-9-22;27-18-25(30)23-8-6-20(7-9-23)19-29(26(31)28-14-16-34(32,33)17-15-28)24-12-10-22(11-13-24)21-4-2-1-3-5-21/h2,4-5,8-17H,3,6-7,18-20H2,1H3;1-13H,14-19,27H2
• InChIKey: RCWDSAQQEXSVNM-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 150.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.12
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?

The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (CID 160589820) is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?

The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?

The InChIKey is RCWDSAQQEXSVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3.C26H27N3O4S/c1-32-26(30)24-12-10-21(11-13-24)20-29(27(31)28-18-6-3-7-19-28)25-16-14-23(15-17-25)22-8-4-2-5-9-22;27-18-25(30)23-8-6-20(7-9-23)19-29(26(31)28-14-16-34(32,33)17-15-28)24-12-10-22(11-13-24)21-4-2-1-3-5-21/h2,4-5,8-17H,3,6-7,18-20H2,1H3;1-13H,14-19,27H2.

What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 906.12 g/mol, XLogP of 9.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 160589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).