N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C24H30N4O3S — CID 24542694

IUPACN-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCN(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Cc1ccccc1
InChIInChI=1S/C24H30N4O3S/c1-27(2)20(15-18-9-5-3-6-10-18)17-25-24(29)19-12-13-21-22(16-19)32(30,31)26-23-11-7-4-8-14-28(21)23/h3,5-6,9-10,12-13,16,20H,4,7-8,11,14-15,17H2,1-2H3,(H,25,29)
InChIKeyOQOXQMMDVQWJEA-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24542694) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24542694
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCN(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Cc1ccccc1
InChIInChI=1S/C24H30N4O3S/c1-27(2)20(15-18-9-5-3-6-10-18)17-25-24(29)19-12-13-21-22(16-19)32(30,31)26-23-11-7-4-8-14-28(21)23/h3,5-6,9-10,12-13,16,20H,4,7-8,11,14-15,17H2,1-2H3,(H,25,29)
InChIKeyOQOXQMMDVQWJEA-UHFFFAOYSA-N
XLogP3.07
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9490533
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
N-[2-(furan-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542560
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 34956402
N-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354524
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25328524
N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24509081
N-(3-methoxyphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8714125
N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 17493212
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24542694) is N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CN(C)C(CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)Cc1ccccc1.
What is the InChIKey of N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is OQOXQMMDVQWJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-27(2)20(15-18-9-5-3-6-10-18)17-25-24(29)19-12-13-21-22(16-19)32(30,31)26-23-11-7-4-8-14-28(21)23/h3,5-6,9-10,12-13,16,20H,4,7-8,11,14-15,17H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 24542694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).