4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one

C21H22N2O2S — CID 4224691

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
SMILESO=C(CCCN1C(=O)CSc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O2S/c24-20(22-13-11-16-6-1-2-7-17(16)14-22)10-5-12-23-18-8-3-4-9-19(18)26-15-21(23)25/h1-4,6-9H,5,10-15H2
InChIKeySDSBBNMMLRXRIY-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.49
Rot. Bonds4

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one

4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one (PubChem CID 4224691) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
PubChem CID4224691
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
SMILESO=C(CCCN1C(=O)CSc2ccccc21)N1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O2S/c24-20(22-13-11-16-6-1-2-7-17(16)14-22)10-5-12-23-18-8-3-4-9-19(18)26-15-21(23)25/h1-4,6-9H,5,10-15H2
InChIKeySDSBBNMMLRXRIY-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one with MolForge

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1,4-benzothiazin-3-one
CID 42786230
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl]-1,4-benzothiazin-3-one
CID 3990370
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,N-dimethyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 50777384
N-cyclopropyl-4-(3-oxo-1,4-benzothiazin-4-yl)butanamide
CID 42786222
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119489469
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195675

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one (CID 4224691) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one is O=C(CCCN1C(=O)CSc2ccccc21)N1CCc2ccccc2C1.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one?
The InChIKey is SDSBBNMMLRXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-20(22-13-11-16-6-1-2-7-17(16)14-22)10-5-12-23-18-8-3-4-9-19(18)26-15-21(23)25/h1-4,6-9H,5,10-15H2.
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one?
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one has a molecular weight of 366.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4224691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).