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

C34H45F3N6O9S2 — CID 161437723

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (PubChem CID 161437723) has the molecular formula C34H45F3N6O9S2 and a molecular weight of 802.89 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• PubChem CID: 161437723
• Molecular Formula: C34H45F3N6O9S2
• Molecular Weight: 802.89 g/mol
• Exact Mass: 802.26
• IUPAC Name: N-[[4-(2-aminoacetyl)phenyl]methyl]-N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide
• SMILES: CCN(Cc1ccc(C(=O)CN)cc1)C(=O)N1CCS(=O)(=O)CC1.CCN(Cc1ccc(C(=O)CNC(=O)C(F)(F)F)cc1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H22F3N3O5S.C16H23N3O4S/c1-2-23(17(27)24-7-9-30(28,29)10-8-24)12-13-3-5-14(6-4-13)15(25)11-22-16(26)18(19,20)21;1-2-18(16(21)19-7-9-24(22,23)10-8-19)12-13-3-5-14(6-4-13)15(20)11-17/h3-6H,2,7-12H2,1H3,(H,22,26);3-6H,2,7-12,17H2,1H3
• InChIKey: VYWHPDYTBKXCMK-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 204.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	1.72
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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide (CID 161437723) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is CCN(Cc1ccc(C(=O)CN)cc1)C(=O)N1CCS(=O)(=O)CC1.CCN(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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide?

The InChIKey is VYWHPDYTBKXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5S.C16H23N3O4S/c1-2-23(17(27)24-7-9-30(28,29)10-8-24)12-13-3-5-14(6-4-13)15(25)11-22-16(26)18(19,20)21;1-2-18(16(21)19-7-9-24(22,23)10-8-19)12-13-3-5-14(6-4-13)15(20)11-17/h3-6H,2,7-12H2,1H3,(H,22,26);3-6H,2,7-12,17H2,1H3.

What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide has a molecular weight of 802.89 g/mol, XLogP of 1.72, 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-ethyl-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-ethyl-1,1-dioxo-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 161437723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).