N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide

C44H49F3N6O9S2 — CID 158812339

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

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 158812339) has the molecular formula C44H49F3N6O9S2 and a molecular weight of 927.04 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 158812339
• Molecular Formula: C44H49F3N6O9S2
• Molecular Weight: 927.04 g/mol
• Exact Mass: 926.30
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: Cc1ccccc1N(Cc1ccc(C(=O)CN)cc1)C(=O)N1CCS(=O)(=O)CC1.Cc1ccccc1N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C23H24F3N3O5S.C21H25N3O4S/c1-16-4-2-3-5-19(16)29(22(32)28-10-12-35(33,34)13-11-28)15-17-6-8-18(9-7-17)20(30)14-27-21(31)23(24,25)26;1-16-4-2-3-5-19(16)24(21(26)23-10-12-29(27,28)13-11-23)15-17-6-8-18(9-7-17)20(25)14-22/h2-9H,10-15H2,1H3,(H,27,31);2-9H,10-15,22H2,1H3
• InChIKey: IUVPBXNYOMUIKV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 204.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	927.04
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 158812339) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is Cc1ccccc1N(Cc1ccc(C(=O)CN)cc1)C(=O)N1CCS(=O)(=O)CC1.Cc1ccccc1N(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1)C(=O)N1CCS(=O)(=O)CC1.

What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is IUVPBXNYOMUIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5S.C21H25N3O4S/c1-16-4-2-3-5-19(16)29(22(32)28-10-12-35(33,34)13-11-28)15-17-6-8-18(9-7-17)20(30)14-27-21(31)23(24,25)26;1-16-4-2-3-5-19(16)24(21(26)23-10-12-29(27,28)13-11-23)15-17-6-8-18(9-7-17)20(25)14-22/h2-9H,10-15H2,1H3,(H,27,31);2-9H,10-15,22H2,1H3.

What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 927.04 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-methylphenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-methylphenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 158812339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).