N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide

C19H13BrN4O2S — CID 24586365

IUPACN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H13BrN4O2S/c20-12-7-5-11(6-8-12)9-13-10-21-19(27-13)22-18(26)16-14-3-1-2-4-15(14)17(25)24-23-16/h1-8,10H,9H2,(H,24,25)(H,21,22,26)
InChIKeyBEZIQCQMNAHDQL-UHFFFAOYSA-N
MW441.31 g/mol
LogP3.99
Rot. Bonds4

About N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide

N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 24586365) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID24586365
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC NameN-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H13BrN4O2S/c20-12-7-5-11(6-8-12)9-13-10-21-19(27-13)22-18(26)16-14-3-1-2-4-15(14)17(25)24-23-16/h1-8,10H,9H2,(H,24,25)(H,21,22,26)
InChIKeyBEZIQCQMNAHDQL-UHFFFAOYSA-N
XLogP3.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-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

N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 9114221
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 112768089
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1H-indazole-3-carboxamide
CID 42353684
2-bromo-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 17015927
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 1113630
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 24598685
2-benzylsulfanyl-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 23992686
3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
CID 55791734
N-(4-ethylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 756039
cis-(1R,2S)-N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 167944765
(2S)-2-[2-[(5-benzyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-3-(4-bromophenyl)propanoic acid
CID 2147674
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-3-methylsulfanylpropanamide
CID 18164840

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide (CID 24586365) is N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide is O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is BEZIQCQMNAHDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c20-12-7-5-11(6-8-12)9-13-10-21-19(27-13)22-18(26)16-14-3-1-2-4-15(14)17(25)24-23-16/h1-8,10H,9H2,(H,24,25)(H,21,22,26).
What are the key properties of N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 441.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 24586365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).