N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide

C24H30N4O3S — CID 50815505

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)NCCN1CCc2ccccc2C1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C24H30N4O3S/c1-24(2,15-22-26-20-9-5-6-10-21(20)32(30,31)27-22)16-23(29)25-12-14-28-13-11-18-7-3-4-8-19(18)17-28/h3-10H,11-17H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyIQEBTELZTRRPER-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide (PubChem CID 50815505) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
PubChem CID50815505
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)NCCN1CCc2ccccc2C1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C24H30N4O3S/c1-24(2,15-22-26-20-9-5-6-10-21(20)32(30,31)27-22)16-23(29)25-12-14-28-13-11-18-7-3-4-8-19(18)17-28/h3-10H,11-17H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyIQEBTELZTRRPER-UHFFFAOYSA-N
XLogP3.18
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 24733947
tert-butyl N-[2-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 10691807
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135958949
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 37495697
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 20902312
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 78851426
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide (CID 50815505) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide is CC(C)(CC(=O)NCCN1CCc2ccccc2C1)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The InChIKey is IQEBTELZTRRPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-24(2,15-22-26-20-9-5-6-10-21(20)32(30,31)27-22)16-23(29)25-12-14-28-13-11-18-7-3-4-8-19(18)17-28/h3-10H,11-17H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide has a molecular weight of 454.60 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 50815505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).