N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide

C21H20N4O2S — CID 9108899

IUPACN-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)C2=NNC(=O)CC2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13(2)14-7-9-15(10-8-14)25(20(27)17-11-12-19(26)24-23-17)21-22-16-5-3-4-6-18(16)28-21/h3-10,13H,11-12H2,1-2H3,(H,24,26)
InChIKeyDECWIVWLWNMAOM-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.35
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide (PubChem CID 9108899) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
PubChem CID9108899
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
SMILESCC(C)c1ccc(N(C(=O)C2=NNC(=O)CC2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H20N4O2S/c1-13(2)14-7-9-15(10-8-14)25(20(27)17-11-12-19(26)24-23-17)21-22-16-5-3-4-6-18(16)28-21/h3-10,13H,11-12H2,1-2H3,(H,24,26)
InChIKeyDECWIVWLWNMAOM-UHFFFAOYSA-N
XLogP4.35
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 36666425
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N-(1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 18089616
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 9437293
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide (CID 9108899) is N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide is CC(C)c1ccc(N(C(=O)C2=NNC(=O)CC2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide?
The InChIKey is DECWIVWLWNMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13(2)14-7-9-15(10-8-14)25(20(27)17-11-12-19(26)24-23-17)21-22-16-5-3-4-6-18(16)28-21/h3-10,13H,11-12H2,1-2H3,(H,24,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-6-oxo-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 9108899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).