N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C21H20N4O2S — CID 2413193

IUPACN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1
InChIInChI=1S/C21H20N4O2S/c1-13(2)12-25(21-22-16-10-6-7-11-17(16)28-21)20(27)18-14-8-4-5-9-15(14)19(26)24(3)23-18/h4-11,13H,12H2,1-3H3
InChIKeyTZQWNZXLDXSCDD-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.85
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 2413193) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID2413193
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1
InChIInChI=1S/C21H20N4O2S/c1-13(2)12-25(21-22-16-10-6-7-11-17(16)28-21)20(27)18-14-8-4-5-9-15(14)19(26)24(3)23-18/h4-11,13H,12H2,1-3H3
InChIKeyTZQWNZXLDXSCDD-UHFFFAOYSA-N
XLogP3.85
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3(2H)-Pyridazinone, 4,5-dihydro-2-(2-benzothiazolyl)-6-phenyl-
CID 364042
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
2-(1,3-Benzothiazol-2-yl)phthalazin-1-one
CID 727725
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-[2-(Dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761841
N-(4,6-Difluoro-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761847
N-[2-(Dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761888
N-(4,6-Dimethyl-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761894
N-[6-(piperidin-1-ylcarbonyl)-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 1160385
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2789377
N-(1,3-benzothiazol-2-yl)-N-methylbenzamide
CID 646668
2-(cyclohexanecarboxamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274768

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 2413193) is N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is TZQWNZXLDXSCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13(2)12-25(21-22-16-10-6-7-11-17(16)28-21)20(27)18-14-8-4-5-9-15(14)19(26)24(3)23-18/h4-11,13H,12H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 2413193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).