2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

C24H23FN4O2S — CID 45167336

IUPAC2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide
SMILESCc1cn2cc(CNC(=O)CN3Cc4ccccc4OC(c4ccccc4F)C3)nc2s1
InChIInChI=1S/C24H23FN4O2S/c1-16-11-29-13-18(27-24(29)32-16)10-26-23(30)15-28-12-17-6-2-5-9-21(17)31-22(14-28)19-7-3-4-8-20(19)25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,26,30)
InChIKeyDXRZWWCUQUBFOU-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide (PubChem CID 45167336) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide
PubChem CID45167336
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide
SMILESCc1cn2cc(CNC(=O)CN3Cc4ccccc4OC(c4ccccc4F)C3)nc2s1
InChIInChI=1S/C24H23FN4O2S/c1-16-11-29-13-18(27-24(29)32-16)10-26-23(30)15-28-12-17-6-2-5-9-21(17)31-22(14-28)19-7-3-4-8-20(19)25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,26,30)
InChIKeyDXRZWWCUQUBFOU-UHFFFAOYSA-N
XLogP4.10
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide?
The IUPAC name of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide (CID 45167336) is 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide is Cc1cn2cc(CNC(=O)CN3Cc4ccccc4OC(c4ccccc4F)C3)nc2s1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide?
The InChIKey is DXRZWWCUQUBFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-16-11-29-13-18(27-24(29)32-16)10-26-23(30)15-28-12-17-6-2-5-9-21(17)31-22(14-28)19-7-3-4-8-20(19)25/h2-9,11,13,22H,10,12,14-15H2,1H3,(H,26,30).
What are the key properties of 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide?
2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide is sourced from PubChem (CID 45167336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).