2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide

C26H29F2N3O5S — CID 123884711

About 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide

2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide (PubChem CID 123884711) has the molecular formula C26H29F2N3O5S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
• PubChem CID: 123884711
• Molecular Formula: C26H29F2N3O5S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.18
• IUPAC Name: 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide
• SMILES: COC(CNC(=O)C1CC2C(C)SC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1)OC
• InChI: InChI=1S/C26H29F2N3O5S/c1-15-19-12-21(24(33)29-13-22(34-2)35-3)36-14-26(19,18-10-9-17(27)11-20(18)28)31-25(37-15)30-23(32)16-7-5-4-6-8-16/h4-11,15,19,21-22H,12-14H2,1-3H3,(H,29,33)(H,30,31,32)
• InChIKey: SWENDTNLFNVMKR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide?

The IUPAC name of 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide (CID 123884711) is 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide.

What is the SMILES notation for 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide?

The canonical SMILES for 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide is COC(CNC(=O)C1CC2C(C)SC(NC(=O)c3ccccc3)=NC2(c2ccc(F)cc2F)CO1)OC.

What is the InChIKey of 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide?

The InChIKey is SWENDTNLFNVMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O5S/c1-15-19-12-21(24(33)29-13-22(34-2)35-3)36-14-26(19,18-10-9-17(27)11-20(18)28)31-25(37-15)30-23(32)16-7-5-4-6-8-16/h4-11,15,19,21-22H,12-14H2,1-3H3,(H,29,33)(H,30,31,32).

What are the key properties of 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide?

2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide has a molecular weight of 533.60 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-8a-(2,4-difluorophenyl)-N-(2,2-dimethoxyethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazine-6-carboxamide is sourced from PubChem (CID 123884711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).