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

C21H16N4O3S — CID 35847681

IUPACN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c2ccccc2c1=O
InChIInChI=1S/C21H16N4O3S/c1-25-20(27)15-5-3-2-4-14(15)18(24-25)19(26)23-21-22-16(11-29-21)12-6-7-17-13(10-12)8-9-28-17/h2-7,10-11H,8-9H2,1H3,(H,22,23,26)
InChIKeyPNGYMNIDGGOCNK-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.24
Rot. Bonds3

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

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 35847681) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID35847681
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC NameN-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c2ccccc2c1=O
InChIInChI=1S/C21H16N4O3S/c1-25-20(27)15-5-3-2-4-14(15)18(24-25)19(26)23-21-22-16(11-29-21)12-6-7-17-13(10-12)8-9-28-17/h2-7,10-11H,8-9H2,1H3,(H,22,23,26)
InChIKeyPNGYMNIDGGOCNK-UHFFFAOYSA-N
XLogP3.24
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]furan-3-carboxamide
CID 17394900
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46680166
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119699050
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 35848049
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 112822142
N-(4-acetyl-1,3-thiazol-2-yl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 17428702
(2R)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenoxy)propanamide
CID 30094774
3-cyano-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]benzamide
CID 35847762
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119699062
N-[6-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridinyl]-1,4-dimethyl-6-oxopyridazine-3-carboxamide
CID 167958842
(3S)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30094809
4-chloro-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 38937157

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide (CID 35847681) is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c2ccccc2c1=O.
What is the InChIKey of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is PNGYMNIDGGOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-25-20(27)15-5-3-2-4-14(15)18(24-25)19(26)23-21-22-16(11-29-21)12-6-7-17-13(10-12)8-9-28-17/h2-7,10-11H,8-9H2,1H3,(H,22,23,26).
What are the key properties of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 35847681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).