3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide

C28H24N4O2S — CID 3917433

IUPAC3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)n2)cc1C
InChIInChI=1S/C28H24N4O2S/c1-17-13-19(3)23(14-18(17)2)24-16-35-28(29-24)30-26(33)25-21-11-7-8-12-22(21)27(34)32(31-25)15-20-9-5-4-6-10-20/h4-14,16H,15H2,1-3H3,(H,29,30,33)
InChIKeyCMGYJJCBBVJLQT-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.75
Rot. Bonds5

About 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide (PubChem CID 3917433) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide
PubChem CID3917433
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)n2)cc1C
InChIInChI=1S/C28H24N4O2S/c1-17-13-19(3)23(14-18(17)2)24-16-35-28(29-24)30-26(33)25-21-11-7-8-12-22(21)27(34)32(31-25)15-20-9-5-4-6-10-20/h4-14,16H,15H2,1-3H3,(H,29,30,33)
InChIKeyCMGYJJCBBVJLQT-UHFFFAOYSA-N
XLogP5.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
CID 16539232
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39016344
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4784781
1-methyl-2-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 55754361
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 27990833
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 52893560
N'-(3-benzyl-4-oxophthalazine-1-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 34057526
3-benzyl-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxophthalazine-1-carboxamide
CID 26683215
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide (CID 3917433) is 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide is Cc1cc(C)c(-c2csc(NC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)n2)cc1C.
What is the InChIKey of 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide?
The InChIKey is CMGYJJCBBVJLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-17-13-19(3)23(14-18(17)2)24-16-35-28(29-24)30-26(33)25-21-11-7-8-12-22(21)27(34)32(31-25)15-20-9-5-4-6-10-20/h4-14,16H,15H2,1-3H3,(H,29,30,33).
What are the key properties of 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]phthalazine-1-carboxamide is sourced from PubChem (CID 3917433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).