N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide

C25H20N4O3S — CID 55381162

IUPACN-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1N(C(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2s1
InChIInChI=1S/C25H20N4O3S/c1-16-8-2-6-12-20(16)29(25-26-19-11-5-7-13-21(19)33-25)22(30)14-15-28-24(32)18-10-4-3-9-17(18)23(31)27-28/h2-13H,14-15H2,1H3,(H,27,31)
InChIKeyVZYKVPMLMOQEBW-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.36
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide (PubChem CID 55381162) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide
PubChem CID55381162
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1N(C(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2s1
InChIInChI=1S/C25H20N4O3S/c1-16-8-2-6-12-20(16)29(25-26-19-11-5-7-13-21(19)33-25)22(30)14-15-28-24(32)18-10-4-3-9-17(18)23(31)27-28/h2-13H,14-15H2,1H3,(H,27,31)
InChIKeyVZYKVPMLMOQEBW-UHFFFAOYSA-N
XLogP4.36
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide 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

N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55462709
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 55333760
N-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)butanamide
CID 55333622
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8001424
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55883158
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 27844618
(E)-N,3-bis(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)prop-2-enamide
CID 55333731
2-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119198107
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 16573180
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide (CID 55381162) is N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide is Cc1ccccc1N(C(=O)CCn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide?
The InChIKey is VZYKVPMLMOQEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-8-2-6-12-20(16)29(25-26-19-11-5-7-13-21(19)33-25)22(30)14-15-28-24(32)18-10-4-3-9-17(18)23(31)27-28/h2-13H,14-15H2,1H3,(H,27,31).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide has a molecular weight of 456.53 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 55381162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).