7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H22N4O2S — CID 42423276

IUPAC7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cnn1C
InChIInChI=1S/C22H22N4O2S/c1-14-17(11-23-25(14)2)13-26-7-8-28-21-16(12-26)9-15(10-19(21)27)22-24-18-5-3-4-6-20(18)29-22/h3-6,9-11,27H,7-8,12-13H2,1-2H3
InChIKeyLKVRCFFKQWBZFN-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.11
Rot. Bonds3

About 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42423276) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42423276
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cnn1C
InChIInChI=1S/C22H22N4O2S/c1-14-17(11-23-25(14)2)13-26-7-8-28-21-16(12-26)9-15(10-19(21)27)22-24-18-5-3-4-6-20(18)29-22/h3-6,9-11,27H,7-8,12-13H2,1-2H3
InChIKeyLKVRCFFKQWBZFN-UHFFFAOYSA-N
XLogP4.11
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42423276) is 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1c(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)cnn1C.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is LKVRCFFKQWBZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-17(11-23-25(14)2)13-26-7-8-28-21-16(12-26)9-15(10-19(21)27)22-24-18-5-3-4-6-20(18)29-22/h3-6,9-11,27H,7-8,12-13H2,1-2H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(1,3-benzothiazol-2-yl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 406.51 g/mol, XLogP of 4.11, 3 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-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42423276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).