N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide

C50H50F2N10O9S2 — CID 158747702

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide (PubChem CID 158747702) has the molecular formula C50H50F2N10O9S2 and a molecular weight of 1037.14 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
• PubChem CID: 158747702
• Molecular Formula: C50H50F2N10O9S2
• Molecular Weight: 1037.14 g/mol
• Exact Mass: 1036.32
• IUPAC Name: N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
• SMILES: NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)nc1.O=C(CNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)nc1
• InChI: InChI=1S/C26H25F2N5O5S.C24H25N5O4S/c27-24(28)25(35)31-16-23(34)20-3-6-21(30-15-20)17-33(26(36)32-10-12-39(37,38)13-11-32)22-7-4-18(5-8-22)19-2-1-9-29-14-19;25-14-23(30)20-3-6-21(27-16-20)17-29(24(31)28-10-12-34(32,33)13-11-28)22-7-4-18(5-8-22)19-2-1-9-26-15-19/h1-9,14-15,24H,10-13,16-17H2,(H,31,35);1-9,15-16H,10-14,17,25H2
• InChIKey: INBUZTDQUQXWOL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 256.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.14
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide (CID 158747702) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide.

What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)nc1.O=C(CNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCS(=O)(=O)CC2)c2ccc(-c3cccnc3)cc2)nc1.

What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

The InChIKey is INBUZTDQUQXWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5S.C24H25N5O4S/c27-24(28)25(35)31-16-23(34)20-3-6-21(30-15-20)17-33(26(36)32-10-12-39(37,38)13-11-32)22-7-4-18(5-8-22)19-2-1-9-29-14-19;25-14-23(30)20-3-6-21(27-16-20)17-29(24(31)28-10-12-34(32,33)13-11-28)22-7-4-18(5-8-22)19-2-1-9-26-15-19/h1-9,14-15,24H,10-13,16-17H2,(H,31,35);1-9,15-16H,10-14,17,25H2.

What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide?

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide has a molecular weight of 1037.14 g/mol, XLogP of 4.71, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 158747702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).