3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide

C23H21N5O3S — CID 55669577

IUPAC3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O3S/c1-14(2)13-28-22(31)18-6-4-3-5-17(18)19(27-28)21(30)25-16-9-7-15(8-10-16)20(29)26-23-24-11-12-32-23/h3-12,14H,13H2,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyIUJSALOACRDTRD-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.01
Rot. Bonds6

About 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide

3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide (PubChem CID 55669577) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide
PubChem CID55669577
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O3S/c1-14(2)13-28-22(31)18-6-4-3-5-17(18)19(27-28)21(30)25-16-9-7-15(8-10-16)20(29)26-23-24-11-12-32-23/h3-12,14H,13H2,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyIUJSALOACRDTRD-UHFFFAOYSA-N
XLogP4.01
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
CID 2679207
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
N-(3,5-difluorophenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 134061493
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide?
The IUPAC name of 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide (CID 55669577) is 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide?
The InChIKey is IUJSALOACRDTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14(2)13-28-22(31)18-6-4-3-5-17(18)19(27-28)21(30)25-16-9-7-15(8-10-16)20(29)26-23-24-11-12-32-23/h3-12,14H,13H2,1-2H3,(H,25,30)(H,24,26,29).
What are the key properties of 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide?
3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide is sourced from PubChem (CID 55669577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).