3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide

C19H20N6O2S — CID 126894579

IUPAC3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
SMILESO=S1(=O)CCc2nnc(N3CCN(c4ccc5ncncc5c4)CC3)cc2C1
InChIInChI=1S/C19H20N6O2S/c26-28(27)8-3-18-15(12-28)10-19(23-22-18)25-6-4-24(5-7-25)16-1-2-17-14(9-16)11-20-13-21-17/h1-2,9-11,13H,3-8,12H2
InChIKeyDMGSBXPPKRKSJD-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.22
Rot. Bonds2

About 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide

3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide (PubChem CID 126894579) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide.

Molecular Properties

Compound Name3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
PubChem CID126894579
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide
SMILESO=S1(=O)CCc2nnc(N3CCN(c4ccc5ncncc5c4)CC3)cc2C1
InChIInChI=1S/C19H20N6O2S/c26-28(27)8-3-18-15(12-28)10-19(23-22-18)25-6-4-24(5-7-25)16-1-2-17-14(9-16)11-20-13-21-17/h1-2,9-11,13H,3-8,12H2
InChIKeyDMGSBXPPKRKSJD-UHFFFAOYSA-N
XLogP1.22
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The IUPAC name of 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide (CID 126894579) is 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide.
What is the SMILES notation for 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The canonical SMILES for 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide is O=S1(=O)CCc2nnc(N3CCN(c4ccc5ncncc5c4)CC3)cc2C1.
What is the InChIKey of 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
The InChIKey is DMGSBXPPKRKSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c26-28(27)8-3-18-15(12-28)10-19(23-22-18)25-6-4-24(5-7-25)16-1-2-17-14(9-16)11-20-13-21-17/h1-2,9-11,13H,3-8,12H2.
What are the key properties of 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide?
3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide has a molecular weight of 396.48 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-quinazolin-6-ylpiperazin-1-yl)-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazine 6,6-dioxide is sourced from PubChem (CID 126894579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).