(2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

C30H40FN3O4S — CID 134146450

About (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol

(2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (PubChem CID 134146450) has the molecular formula C30H40FN3O4S and a molecular weight of 557.73 g/mol. Its IUPAC name is (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• PubChem CID: 134146450
• Molecular Formula: C30H40FN3O4S
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.27
• IUPAC Name: (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
• SMILES: C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)CCC1CCNCC1
• InChI: InChI=1S/C30H40FN3O4S/c1-22-19-34(23(2)21-35)39(36,37)30-10-9-26(8-7-25-5-4-6-27(31)17-25)18-28(30)38-29(22)20-33(3)16-13-24-11-14-32-15-12-24/h4-6,9-10,17-18,22-24,29,32,35H,11-16,19-21H2,1-3H3/t22-,23+,29+/m1/s1
• InChIKey: AJTARHFVCBQDLT-AFKLWXAFSA-N
• XLogP: 3.32
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol (CID 134146450) is (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)CCC1CCNCC1.

What is the InChIKey of (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

The InChIKey is AJTARHFVCBQDLT-AFKLWXAFSA-N. The full InChI is InChI=1S/C30H40FN3O4S/c1-22-19-34(23(2)21-35)39(36,37)30-10-9-26(8-7-25-5-4-6-27(31)17-25)18-28(30)38-29(22)20-33(3)16-13-24-11-14-32-15-12-24/h4-6,9-10,17-18,22-24,29,32,35H,11-16,19-21H2,1-3H3/t22-,23+,29+/m1/s1.

What are the key properties of (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol?

(2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol has a molecular weight of 557.73 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4R,5R)-8-[2-(3-fluorophenyl)ethynyl]-4-methyl-5-[[methyl(2-piperidin-4-ylethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol is sourced from PubChem (CID 134146450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).