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

C23H20N6O3S — CID 70687599

IUPAC5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(Cc2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c3c(C)noc23)cc1
InChIInChI=1S/C23H20N6O3S/c1-14-20-21(32-28-14)18(12-15-8-10-17(31-2)11-9-15)27-29(22(20)30)13-19-25-26-23(33-19)24-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyUERBDHSITOFBTA-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.94
Rot. Bonds7

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

5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70687599) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 5-[(5-anilino-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-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70687599
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(Cc2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c3c(C)noc23)cc1
InChIInChI=1S/C23H20N6O3S/c1-14-20-21(32-28-14)18(12-15-8-10-17(31-2)11-9-15)27-29(22(20)30)13-19-25-26-23(33-19)24-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,26)
InChIKeyUERBDHSITOFBTA-UHFFFAOYSA-N
XLogP3.94
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[(5-anilino-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-anilino-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-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70687599) is 5-[(5-anilino-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-anilino-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-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is COc1ccc(Cc2nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c3c(C)noc23)cc1.
What is the InChIKey of 5-[(5-anilino-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 UERBDHSITOFBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-14-20-21(32-28-14)18(12-15-8-10-17(31-2)11-9-15)27-29(22(20)30)13-19-25-26-23(33-19)24-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,24,26).
What are the key properties of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-[(4-methoxyphenyl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[(5-anilino-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 460.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-anilino-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 70687599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).