N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

C22H25N3O2S — CID 3690841

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O2S/c26-21(15-25-19-8-3-4-9-20(19)28-16-22(25)27)23-11-5-12-24-13-10-17-6-1-2-7-18(17)14-24/h1-4,6-9H,5,10-16H2,(H,23,26)
InChIKeySJJWFGQXPSSOGQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.69
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (PubChem CID 3690841) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
PubChem CID3690841
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
SMILESO=C(CN1C(=O)CSc2ccccc21)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H25N3O2S/c26-21(15-25-19-8-3-4-9-20(19)28-16-22(25)27)23-11-5-12-24-13-10-17-6-1-2-7-18(17)14-24/h1-4,6-9H,5,10-16H2,(H,23,26)
InChIKeySJJWFGQXPSSOGQ-UHFFFAOYSA-N
XLogP2.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 5115832
N-(2-morpholin-4-ylethyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262033
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20881576
N-[3-(methylamino)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide;hydrochloride
CID 119430219
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(3-pyrazol-1-ylpropyl)acetamide
CID 37393707
7-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]heptanoic acid
CID 119227237
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,4-benzothiazin-3-one
CID 4224691
2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]-N-propylacetamide
CID 18162798
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(2-methylpropoxy)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51218542
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(2-phenoxyethyl)acetamide
CID 18111140

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide (CID 3690841) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is O=C(CN1C(=O)CSc2ccccc21)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
The InChIKey is SJJWFGQXPSSOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21(15-25-19-8-3-4-9-20(19)28-16-22(25)27)23-11-5-12-24-13-10-17-6-1-2-7-18(17)14-24/h1-4,6-9H,5,10-16H2,(H,23,26).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide is sourced from PubChem (CID 3690841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).