N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C21H18N4O5S — CID 2515908

IUPACN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1
InChIInChI=1S/C21H18N4O5S/c1-29-12-7-8-17(30-2)15(9-12)16-11-31-21(22-16)23-18(26)10-25-20(28)14-6-4-3-5-13(14)19(27)24-25/h3-9,11H,10H2,1-2H3,(H,24,27)(H,22,23,26)
InChIKeyHLWACJVZBZVSOH-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.47
Rot. Bonds6

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 2515908) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID2515908
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1
InChIInChI=1S/C21H18N4O5S/c1-29-12-7-8-17(30-2)15(9-12)16-11-31-21(22-16)23-18(26)10-25-20(28)14-6-4-3-5-13(14)19(27)24-25/h3-9,11H,10H2,1-2H3,(H,24,27)(H,22,23,26)
InChIKeyHLWACJVZBZVSOH-UHFFFAOYSA-N
XLogP2.47
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 2515908) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is COc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is HLWACJVZBZVSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-29-12-7-8-17(30-2)15(9-12)16-11-31-21(22-16)23-18(26)10-25-20(28)14-6-4-3-5-13(14)19(27)24-25/h3-9,11H,10H2,1-2H3,(H,24,27)(H,22,23,26).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 438.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 2515908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).