7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H20N4O2S — CID 56743635

IUPAC7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCn1cccn1)C2
InChIInChI=1S/C21H20N4O2S/c26-18-13-15(21-23-17-4-1-2-5-19(17)28-21)12-16-14-24(10-11-27-20(16)18)8-9-25-7-3-6-22-25/h1-7,12-13,26H,8-11,14H2
InChIKeyHIOWAZWDWYOZEH-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.76
Rot. Bonds4

About 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56743635) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56743635
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCn1cccn1)C2
InChIInChI=1S/C21H20N4O2S/c26-18-13-15(21-23-17-4-1-2-5-19(17)28-21)12-16-14-24(10-11-27-20(16)18)8-9-25-7-3-6-22-25/h1-7,12-13,26H,8-11,14H2
InChIKeyHIOWAZWDWYOZEH-UHFFFAOYSA-N
XLogP3.76
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222430
7-(1,3-benzothiazol-2-yl)-4-[(2S)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222429
7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26356196
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26341209
7-(1,3-benzothiazol-2-yl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740748
7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26321870
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
CID 56721215
7-(1,3-benzothiazol-2-yl)-4-cyclohexyl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42472459
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
(2R)-3-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 95190795

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56743635) is 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(CCn1cccn1)C2.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is HIOWAZWDWYOZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-18-13-15(21-23-17-4-1-2-5-19(17)28-21)12-16-14-24(10-11-27-20(16)18)8-9-25-7-3-6-22-25/h1-7,12-13,26H,8-11,14H2.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 392.48 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-4-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56743635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).