(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride

C20H22ClN3O3S — CID 154884846

IUPAC(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.Cl
InChIInChI=1S/C20H21N3O3S.ClH/c1-12(21-2)20(25)23-7-8-26-18-14(11-23)9-13(10-16(18)24)19-22-15-5-3-4-6-17(15)27-19;/h3-6,9-10,12,21,24H,7-8,11H2,1-2H3;1H/t12-;/m0./s1
InChIKeyOJHVUSSCPZTVJT-YDALLXLXSA-N
MW419.93 g/mol
LogP3.42
Rot. Bonds3

About (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride

(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride (PubChem CID 154884846) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride
PubChem CID154884846
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.Cl
InChIInChI=1S/C20H21N3O3S.ClH/c1-12(21-2)20(25)23-7-8-26-18-14(11-23)9-13(10-16(18)24)19-22-15-5-3-4-6-17(15)27-19;/h3-6,9-10,12,21,24H,7-8,11H2,1-2H3;1H/t12-;/m0./s1
InChIKeyOJHVUSSCPZTVJT-YDALLXLXSA-N
XLogP3.42
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride with MolForge

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Related Compounds

(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
(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
(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
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylbutan-1-one
CID 56743414
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoacetamide
CID 56721215
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
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)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-pyrrolidin-2-yl]methanone;hydrochloride
CID 154885955
2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N,N-dimethylpropanamide
CID 56744571
[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluorophenyl)methanone
CID 56712518
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 56738837

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride (CID 154884846) is (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride is CN[C@@H](C)C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1.Cl.
What is the InChIKey of (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride?
The InChIKey is OJHVUSSCPZTVJT-YDALLXLXSA-N. The full InChI is InChI=1S/C20H21N3O3S.ClH/c1-12(21-2)20(25)23-7-8-26-18-14(11-23)9-13(10-16(18)24)19-22-15-5-3-4-6-17(15)27-19;/h3-6,9-10,12,21,24H,7-8,11H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride?
(2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 154884846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).