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

C44H43F9N6O9S2 — CID 159117551

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

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide (PubChem CID 159117551) has the molecular formula C44H43F9N6O9S2 and a molecular weight of 1034.98 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 159117551
• Molecular Formula: C44H43F9N6O9S2
• Molecular Weight: 1034.98 g/mol
• Exact Mass: 1034.24
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide
• SMILES: NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2C(F)(F)F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C23H21F6N3O5S.C21H22F3N3O4S/c24-22(25,26)17-3-1-2-4-18(17)32(21(35)31-9-11-38(36,37)12-10-31)14-15-5-7-16(8-6-15)19(33)13-30-20(34)23(27,28)29;22-21(23,24)17-3-1-2-4-18(17)27(20(29)26-9-11-32(30,31)12-10-26)14-15-5-7-16(8-6-15)19(28)13-25/h1-8H,9-14H2,(H,30,34);1-8H,9-14,25H2
• InChIKey: KFGVDTLXCLWMIY-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 204.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.98
LogP ≤ 5	6.13
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]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide (CID 159117551) is N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide.

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

The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2C(F)(F)F)cc1.O=C(CNC(=O)C(F)(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2C(F)(F)F)cc1.

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

The InChIKey is KFGVDTLXCLWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O5S.C21H22F3N3O4S/c24-22(25,26)17-3-1-2-4-18(17)32(21(35)31-9-11-38(36,37)12-10-31)14-15-5-7-16(8-6-15)19(33)13-30-20(34)23(27,28)29;22-21(23,24)17-3-1-2-4-18(17)27(20(29)26-9-11-32(30,31)12-10-26)14-15-5-7-16(8-6-15)19(28)13-25/h1-8H,9-14H2,(H,30,34);1-8H,9-14,25H2.

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

N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 1034.98 g/mol, XLogP of 6.13, 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]-1,1-dioxo-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide;1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-[2-(trifluoromethyl)phenyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 159117551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).