2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide

C18H20N4O3 — CID 53056256

IUPAC2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2noc(C)c12
InChIInChI=1S/C18H20N4O3/c1-12-16-13(2)25-21-17(16)18(24)22(20-12)11-15(23)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,19,23)
InChIKeyWIVIUGTZIFYCCP-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.75
Rot. Bonds6

About 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide

2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 53056256) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide
PubChem CID53056256
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2noc(C)c12
InChIInChI=1S/C18H20N4O3/c1-12-16-13(2)25-21-17(16)18(24)22(20-12)11-15(23)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,19,23)
InChIKeyWIVIUGTZIFYCCP-UHFFFAOYSA-N
XLogP1.75
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Isoxazolo(3,4-d)pyridazin-7(6H)-one, 3,4-dimethyl-6-phenyl-
CID 27537
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127040522
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209090
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209092
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736
N-[2-(4-chlorophenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 1245472
6-allyl-3-methyl-4-phenylisoxazolo[3,4-d]pyridazin-7(6H)-one
CID 1487437
N-cyclohexyl-5-(4-fluorophenyl)-3-isoxazolecarboxamide
CID 15992620
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-phenyl-3-isoxazolecarboxamide
CID 1302330
N-butyl-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 3236125

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide (CID 53056256) is 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide is Cc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2noc(C)c12.
What is the InChIKey of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is WIVIUGTZIFYCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-16-13(2)25-21-17(16)18(24)22(20-12)11-15(23)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,19,23).
What are the key properties of 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide?
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 340.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 53056256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).