4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide

C20H17N5O2S — CID 2080084

IUPAC4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O
InChIInChI=1S/C20H17N5O2S/c1-2-11-25-19(27)14-8-4-3-7-13(14)17(24-25)18(26)23-20-22-16(12-28-20)15-9-5-6-10-21-15/h3-10,12H,2,11H2,1H3,(H,22,23,26)
InChIKeyARJGIMADJFBNPJ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.58
Rot. Bonds5

About 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide

4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2080084) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2080084
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O
InChIInChI=1S/C20H17N5O2S/c1-2-11-25-19(27)14-8-4-3-7-13(14)17(24-25)18(26)23-20-22-16(12-28-20)15-9-5-6-10-21-15/h3-10,12H,2,11H2,1H3,(H,22,23,26)
InChIKeyARJGIMADJFBNPJ-UHFFFAOYSA-N
XLogP3.58
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide (CID 2080084) is 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide is CCCn1nc(C(=O)Nc2nc(-c3ccccn3)cs2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is ARJGIMADJFBNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-2-11-25-19(27)14-8-4-3-7-13(14)17(24-25)18(26)23-20-22-16(12-28-20)15-9-5-6-10-21-15/h3-10,12H,2,11H2,1H3,(H,22,23,26).
What are the key properties of 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide?
4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2080084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).