3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

C26H21F2N5O4S — CID 175856675

About 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (PubChem CID 175856675) has the molecular formula C26H21F2N5O4S and a molecular weight of 537.55 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• PubChem CID: 175856675
• Molecular Formula: C26H21F2N5O4S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.13
• IUPAC Name: 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cn3c(-c4ccc(F)cc4F)csc3n2)COc2ccc(C#CC(C)(C)O)nc21
• InChI: InChI=1S/C26H21F2N5O4S/c1-26(2,36)9-8-15-5-7-21-22(29-15)32(3)24(35)19(12-37-21)30-23(34)18-11-33-20(13-38-25(33)31-18)16-6-4-14(27)10-17(16)28/h4-7,10-11,13,19,36H,12H2,1-3H3,(H,30,34)/t19-/m0/s1
• InChIKey: ZTVYDWNVMDUHSL-IBGZPJMESA-N
• XLogP: 3.01
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?

The IUPAC name of 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide (CID 175856675) is 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide.

What is the SMILES notation for 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?

The canonical SMILES for 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cn3c(-c4ccc(F)cc4F)csc3n2)COc2ccc(C#CC(C)(C)O)nc21.

What is the InChIKey of 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?

The InChIKey is ZTVYDWNVMDUHSL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21F2N5O4S/c1-26(2,36)9-8-15-5-7-21-22(29-15)32(3)24(35)19(12-37-21)30-23(34)18-11-33-20(13-38-25(33)31-18)16-6-4-14(27)10-17(16)28/h4-7,10-11,13,19,36H,12H2,1-3H3,(H,30,34)/t19-/m0/s1.

What are the key properties of 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide?

3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide has a molecular weight of 537.55 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide is sourced from PubChem (CID 175856675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).