N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide

C55H56F2N6O7S — CID 159631313

About N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide (PubChem CID 159631313) has the molecular formula C55H56F2N6O7S and a molecular weight of 983.15 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide
• PubChem CID: 159631313
• Molecular Formula: C55H56F2N6O7S
• Molecular Weight: 983.15 g/mol
• Exact Mass: 982.39
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide
• SMILES: NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.O=C(CNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C29H29F2N3O3.C26H27N3O4S/c30-27(31)28(36)32-19-26(35)24-11-9-21(10-12-24)20-34(29(37)33-17-5-2-6-18-33)25-15-13-23(14-16-25)22-7-3-1-4-8-22;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/h1,3-4,7-16,27H,2,5-6,17-20H2,(H,32,36);1-13H,14-19,27H2
• InChIKey: MPDWTYNUAOJUPW-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 170.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.15
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
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;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide?

The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide (CID 159631313) is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide.

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

The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3ccccc3)cc2)cc1.O=C(CNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCCCC2)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;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide?

The InChIKey is MPDWTYNUAOJUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3.C26H27N3O4S/c30-27(31)28(36)32-19-26(35)24-11-9-21(10-12-24)20-34(29(37)33-17-5-2-6-18-33)25-15-13-23(14-16-25)22-7-3-1-4-8-22;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/h1,3-4,7-16,27H,2,5-6,17-20H2,(H,32,36);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;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide?

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide has a molecular weight of 983.15 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 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;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 159631313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).