5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

C19H20N6O3S — CID 70693860

IUPAC5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C19H20N6O3S/c1-4-20-19-22-21-15(29-19)10-25-18(26)16-11(2)24-28-17(16)14(23-25)9-12-5-7-13(27-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyGDHMGLCXYGJRSD-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.62
Rot. Bonds7

About 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70693860) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70693860
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCCNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1
InChIInChI=1S/C19H20N6O3S/c1-4-20-19-22-21-15(29-19)10-25-18(26)16-11(2)24-28-17(16)14(23-25)9-12-5-7-13(27-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyGDHMGLCXYGJRSD-UHFFFAOYSA-N
XLogP2.62
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70693860) is 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is CCNc1nnc(Cn2nc(Cc3ccc(OC)cc3)c3onc(C)c3c2=O)s1.
What is the InChIKey of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is GDHMGLCXYGJRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-4-20-19-22-21-15(29-19)10-25-18(26)16-11(2)24-28-17(16)14(23-25)9-12-5-7-13(27-3)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,20,22).
What are the key properties of 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 412.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70693860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).