N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide

C25H17ClN4O3S — CID 16562200

IUPACN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1Cl
InChIInChI=1S/C25H17ClN4O3S/c1-33-21-12-11-15(13-19(21)26)20-14-34-25(27-20)28-23(31)22-17-9-5-6-10-18(17)24(32)30(29-22)16-7-3-2-4-8-16/h2-14H,1H3,(H,27,28,31)
InChIKeyNIAJVEWZXSXYIB-UHFFFAOYSA-N
MW488.96 g/mol
LogP5.42
Rot. Bonds5

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 16562200) has the molecular formula C25H17ClN4O3S and a molecular weight of 488.96 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID16562200
Molecular FormulaC25H17ClN4O3S
Molecular Weight488.96 g/mol
Exact Mass488.07
IUPAC NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1Cl
InChIInChI=1S/C25H17ClN4O3S/c1-33-21-12-11-15(13-19(21)26)20-14-34-25(27-20)28-23(31)22-17-9-5-6-10-18(17)24(32)30(29-22)16-7-3-2-4-8-16/h2-14H,1H3,(H,27,28,31)
InChIKeyNIAJVEWZXSXYIB-UHFFFAOYSA-N
XLogP5.42
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.96
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39016344
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55468007
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 55447891
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 112795524
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 28550562
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 41399014
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 7603429
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 16562235
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 16604951
4-(2-amino-2-oxoethoxy)-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 27446268

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 16562200) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide is COc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is NIAJVEWZXSXYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3S/c1-33-21-12-11-15(13-19(21)26)20-14-34-25(27-20)28-23(31)22-17-9-5-6-10-18(17)24(32)30(29-22)16-7-3-2-4-8-16/h2-14H,1H3,(H,27,28,31).
What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 488.96 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 16562200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).