N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C40H42Cl2F2N8O9S2 — CID 158286066

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 158286066) has the molecular formula C40H42Cl2F2N8O9S2 and a molecular weight of 951.86 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• PubChem CID: 158286066
• Molecular Formula: C40H42Cl2F2N8O9S2
• Molecular Weight: 951.86 g/mol
• Exact Mass: 950.19
• IUPAC Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
• SMILES: NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(Cl)cc2)nc1.O=C(CNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C21H21ClF2N4O5S.C19H21ClN4O4S/c22-15-2-5-17(6-3-15)28(21(31)27-7-9-34(32,33)10-8-27)13-16-4-1-14(11-25-16)18(29)12-26-20(30)19(23)24;20-15-2-5-17(6-3-15)24(19(26)23-7-9-29(27,28)10-8-23)13-16-4-1-14(12-22-16)18(25)11-21/h1-6,11,19H,7-10,12-13H2,(H,26,30);1-6,12H,7-11,13,21H2
• InChIKey: GKUJQEVZVSYAQH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 230.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.86
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 158286066) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(Cl)cc2)nc1.O=C(CNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(Cl)cc2)nc1.

What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

The InChIKey is GKUJQEVZVSYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O5S.C19H21ClN4O4S/c22-15-2-5-17(6-3-15)28(21(31)27-7-9-34(32,33)10-8-27)13-16-4-1-14(11-25-16)18(29)12-26-20(30)19(23)24;20-15-2-5-17(6-3-15)24(19(26)23-7-9-29(27,28)10-8-23)13-16-4-1-14(12-22-16)18(25)11-21/h1-6,11,19H,7-10,12-13H2,(H,26,30);1-6,12H,7-11,13,21H2.

What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 951.86 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 158286066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).