N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

C26H23N5O2S — CID 24505674

IUPACN-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C26H23N5O2S/c1-16-13-21(22-15-34-23(27-22)14-18-9-5-4-6-10-18)17(2)31(16)29-25(32)24-19-11-7-8-12-20(19)26(33)30(3)28-24/h4-13,15H,14H2,1-3H3,(H,29,32)
InChIKeyQTOZEOUJVVQXLV-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.45
Rot. Bonds5

About N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide

N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 24505674) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID24505674
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C26H23N5O2S/c1-16-13-21(22-15-34-23(27-22)14-18-9-5-4-6-10-18)17(2)31(16)29-25(32)24-19-11-7-8-12-20(19)26(33)30(3)28-24/h4-13,15H,14H2,1-3H3,(H,29,32)
InChIKeyQTOZEOUJVVQXLV-UHFFFAOYSA-N
XLogP4.45
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 24505674) is N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is QTOZEOUJVVQXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-16-13-21(22-15-34-23(27-22)14-18-9-5-4-6-10-18)17(2)31(16)29-25(32)24-19-11-7-8-12-20(19)26(33)30(3)28-24/h4-13,15H,14H2,1-3H3,(H,29,32).
What are the key properties of N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-benzyl-1,3-thiazol-4-yl)-2,5-dimethylpyrrol-1-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 24505674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).