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

C16H16N4O2S — CID 2679207

IUPAC3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2nccs2)c2ccccc2c1=O
InChIInChI=1S/C16H16N4O2S/c1-2-3-9-20-15(22)12-7-5-4-6-11(12)13(19-20)14(21)18-16-17-8-10-23-16/h4-8,10H,2-3,9H2,1H3,(H,17,18,21)
InChIKeyJIVRUXAJYOVQGS-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.91
Rot. Bonds5

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

3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide (PubChem CID 2679207) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
PubChem CID2679207
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)Nc2nccs2)c2ccccc2c1=O
InChIInChI=1S/C16H16N4O2S/c1-2-3-9-20-15(22)12-7-5-4-6-11(12)13(19-20)14(21)18-16-17-8-10-23-16/h4-8,10H,2-3,9H2,1H3,(H,17,18,21)
InChIKeyJIVRUXAJYOVQGS-UHFFFAOYSA-N
XLogP2.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-4-oxo-N-quinolin-5-ylphthalazine-1-carboxamide
CID 3570049
4-oxo-3-pentyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)phthalazine-1-carboxamide
CID 60592484
3-(2-methylpropyl)-4-oxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]phthalazine-1-carboxamide
CID 55669577
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
1-heptyl-4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide
CID 89188317
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-N-(2-chloro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 8885989
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide?
The IUPAC name of 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide (CID 2679207) is 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide is CCCCn1nc(C(=O)Nc2nccs2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide?
The InChIKey is JIVRUXAJYOVQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-3-9-20-15(22)12-7-5-4-6-11(12)13(19-20)14(21)18-16-17-8-10-23-16/h4-8,10H,2-3,9H2,1H3,(H,17,18,21).
What are the key properties of 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide?
3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide has a molecular weight of 328.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-N-(1,3-thiazol-2-yl)phthalazine-1-carboxamide is sourced from PubChem (CID 2679207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).