(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone

C26H20N2O3S2 — CID 26347883

IUPAC(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOc3c(O)cc(-c4ccc5sc6ccccc6c5c4)cc3C2)cs1
InChIInChI=1S/C26H20N2O3S2/c1-15-27-21(14-32-15)26(30)28-8-9-31-25-18(13-28)10-17(12-22(25)29)16-6-7-24-20(11-16)19-4-2-3-5-23(19)33-24/h2-7,10-12,14,29H,8-9,13H2,1H3
InChIKeyAYPIVFVMXOOUOH-UHFFFAOYSA-N
MW472.59 g/mol
LogP6.23
Rot. Bonds2

About (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone

(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 26347883) has the molecular formula C26H20N2O3S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID26347883
Molecular FormulaC26H20N2O3S2
Molecular Weight472.59 g/mol
Exact Mass472.09
IUPAC Name(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOc3c(O)cc(-c4ccc5sc6ccccc6c5c4)cc3C2)cs1
InChIInChI=1S/C26H20N2O3S2/c1-15-27-21(14-32-15)26(30)28-8-9-31-25-18(13-28)10-17(12-22(25)29)16-6-7-24-20(11-16)19-4-2-3-5-23(19)33-24/h2-7,10-12,14,29H,8-9,13H2,1H3
InChIKeyAYPIVFVMXOOUOH-UHFFFAOYSA-N
XLogP6.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56705227
[7-dibenzothiophen-2-yl-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyridin-2-ylmethanone
CID 45245484
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
CID 56720555
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
5-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-2-one
CID 56714510
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
CID 56721215
(2R)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56759217
(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154890925
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
CID 56712518
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
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)-2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154891992

Frequently Asked Questions

What is the IUPAC name of (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone (CID 26347883) is (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCOc3c(O)cc(-c4ccc5sc6ccccc6c5c4)cc3C2)cs1.
What is the InChIKey of (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is AYPIVFVMXOOUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S2/c1-15-27-21(14-32-15)26(30)28-8-9-31-25-18(13-28)10-17(12-22(25)29)16-6-7-24-20(11-16)19-4-2-3-5-23(19)33-24/h2-7,10-12,14,29H,8-9,13H2,1H3.
What are the key properties of (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone?
(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 472.59 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 26347883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).