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

C42H43F5N6O9S2 — CID 157195734

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 157195734) has the molecular formula C42H43F5N6O9S2 and a molecular weight of 934.96 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 157195734
• Molecular Formula: C42H43F5N6O9S2
• Molecular Weight: 934.96 g/mol
• Exact Mass: 934.25
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)cc1
• InChI: InChI=1S/C22H21F4N3O5S.C20H22FN3O4S/c23-17-3-1-2-4-18(17)29(21(32)28-9-11-35(33,34)12-10-28)14-15-5-7-16(8-6-15)19(30)13-27-20(31)22(24,25)26;21-17-3-1-2-4-18(17)24(20(26)23-9-11-29(27,28)12-10-23)14-15-5-7-16(8-6-15)19(25)13-22/h1-8H,9-14H2,(H,27,31);1-8H,9-14,22H2
• InChIKey: AQFONEGSMGQVJK-UHFFFAOYSA-N
• XLogP: 4.37
• 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	934.96
LogP ≤ 5	4.37
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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 157195734) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2F)cc1.

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

The InChIKey is AQFONEGSMGQVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O5S.C20H22FN3O4S/c23-17-3-1-2-4-18(17)29(21(32)28-9-11-35(33,34)12-10-28)14-15-5-7-16(8-6-15)19(30)13-27-20(31)22(24,25)26;21-17-3-1-2-4-18(17)24(20(26)23-9-11-29(27,28)12-10-23)14-15-5-7-16(8-6-15)19(25)13-22/h1-8H,9-14H2,(H,27,31);1-8H,9-14,22H2.

What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(2-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 934.96 g/mol, XLogP of 4.37, 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-fluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(2-fluorophenyl)-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 157195734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).