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N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C21H16Cl2N4O2S — CID 36666377

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)c(=O)c2ccccc12
InChIInChI=1S/C21H16Cl2N4O2S/c1-12-16-4-2-3-5-17(16)20(29)27(26-12)11-19(28)25-21-24-10-15(30-21)9-13-8-14(22)6-7-18(13)23/h2-8,10H,9,11H2,1H3,(H,24,25,28)
InChIKeyBDGURWBSEFEVBJ-UHFFFAOYSA-N
MW459.36 g/mol
LogP4.70
Rot. Bonds5

About N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 36666377) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID36666377
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC NameN-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)c(=O)c2ccccc12
InChIInChI=1S/C21H16Cl2N4O2S/c1-12-16-4-2-3-5-17(16)20(29)27(26-12)11-19(28)25-21-24-10-15(30-21)9-13-8-14(22)6-7-18(13)23/h2-8,10H,9,11H2,1H3,(H,24,25,28)
InChIKeyBDGURWBSEFEVBJ-UHFFFAOYSA-N
XLogP4.70
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 36666377) is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)c(=O)c2ccccc12.
What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is BDGURWBSEFEVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c1-12-16-4-2-3-5-17(16)20(29)27(26-12)11-19(28)25-21-24-10-15(30-21)9-13-8-14(22)6-7-18(13)23/h2-8,10H,9,11H2,1H3,(H,24,25,28).
What are the key properties of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 459.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 36666377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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