N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

C26H27N5O3S — CID 27679087

IUPACN'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)Cc2csc(-c3cccc(C)c3)n2)c2ccccc2c1=O
InChIInChI=1S/C26H27N5O3S/c1-3-4-7-13-31-26(34)21-12-6-5-11-20(21)23(30-31)24(33)29-28-22(32)15-19-16-35-25(27-19)18-10-8-9-17(2)14-18/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyBROXLBSXRSEUSK-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.02
Rot. Bonds8

About N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide

N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (PubChem CID 27679087) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
PubChem CID27679087
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
SMILESCCCCCn1nc(C(=O)NNC(=O)Cc2csc(-c3cccc(C)c3)n2)c2ccccc2c1=O
InChIInChI=1S/C26H27N5O3S/c1-3-4-7-13-31-26(34)21-12-6-5-11-20(21)23(30-31)24(33)29-28-22(32)15-19-16-35-25(27-19)18-10-8-9-17(2)14-18/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyBROXLBSXRSEUSK-UHFFFAOYSA-N
XLogP4.02
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide (CID 27679087) is N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is CCCCCn1nc(C(=O)NNC(=O)Cc2csc(-c3cccc(C)c3)n2)c2ccccc2c1=O.
What is the InChIKey of N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
The InChIKey is BROXLBSXRSEUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-3-4-7-13-31-26(34)21-12-6-5-11-20(21)23(30-31)24(33)29-28-22(32)15-19-16-35-25(27-19)18-10-8-9-17(2)14-18/h5-6,8-12,14,16H,3-4,7,13,15H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide?
N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide has a molecular weight of 489.60 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide is sourced from PubChem (CID 27679087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).