3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide

C22H20N4O2S — CID 86961847

IUPAC3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide
SMILESCC(C)(NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1nccs1
InChIInChI=1S/C22H20N4O2S/c1-22(2,21-23-12-13-29-21)24-19(27)18-16-10-6-7-11-17(16)20(28)26(25-18)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeySBZSJNLXWAPQBB-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.57
Rot. Bonds5

About 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide (PubChem CID 86961847) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide
PubChem CID86961847
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide
SMILESCC(C)(NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1nccs1
InChIInChI=1S/C22H20N4O2S/c1-22(2,21-23-12-13-29-21)24-19(27)18-16-10-6-7-11-17(16)20(28)26(25-18)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3,(H,24,27)
InChIKeySBZSJNLXWAPQBB-UHFFFAOYSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
CID 9175069
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
2-phenyl-N-[2-(1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 110472120
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-4-oxo-N-pyridin-3-ylphthalazine-1-carboxamide
CID 26592291
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
N-[2-(1,3-thiazol-2-yl)propan-2-yl]furan-2-carboxamide
CID 110470912
N-(benzimidazol-1-yl)-3-benzyl-4-oxophthalazine-1-carboxamide
CID 34328016
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
3-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-oxophthalazine-1-carboxamide
CID 55658035
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide (CID 86961847) is 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide is CC(C)(NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1nccs1.
What is the InChIKey of 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide?
The InChIKey is SBZSJNLXWAPQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-22(2,21-23-12-13-29-21)24-19(27)18-16-10-6-7-11-17(16)20(28)26(25-18)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3,(H,24,27).
What are the key properties of 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[2-(1,3-thiazol-2-yl)propan-2-yl]phthalazine-1-carboxamide is sourced from PubChem (CID 86961847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).