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

C22H18N6O2S — CID 70693858

IUPAC5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccccc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIInChI=1S/C22H18N6O2S/c1-14-19-20(30-27-14)17(12-15-8-4-2-5-9-15)26-28(21(19)29)13-18-24-25-22(31-18)23-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyPMQCAEHTHMQRHQ-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.93
Rot. Bonds6

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

5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 70693858) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-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-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID70693858
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Cc3ccccc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12
InChIInChI=1S/C22H18N6O2S/c1-14-19-20(30-27-14)17(12-15-8-4-2-5-9-15)26-28(21(19)29)13-18-24-25-22(31-18)23-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,23,25)
InChIKeyPMQCAEHTHMQRHQ-UHFFFAOYSA-N
XLogP3.93
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-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-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 70693858) is 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-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-benzyl-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-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(Cc3ccccc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12.
What is the InChIKey of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is PMQCAEHTHMQRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-14-19-20(30-27-14)17(12-15-8-4-2-5-9-15)26-28(21(19)29)13-18-24-25-22(31-18)23-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,23,25).
What are the key properties of 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 430.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-7-benzyl-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 70693858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).