7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole

C21H21N7S — CID 156845418

IUPAC7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCN1CC2CN(c3ccc(-c4ccc(-c5cn[nH]c5)c5ncsc45)nn3)CC2C1
InChIInChI=1S/C21H21N7S/c1-27-8-14-10-28(11-15(14)9-27)19-5-4-18(25-26-19)17-3-2-16(13-6-23-24-7-13)20-21(17)29-12-22-20/h2-7,12,14-15H,8-11H2,1H3,(H,23,24)
InChIKeyDFNJEJCULLXVJG-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.14
Rot. Bonds3

About 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole

7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole (PubChem CID 156845418) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
PubChem CID156845418
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole
SMILESCN1CC2CN(c3ccc(-c4ccc(-c5cn[nH]c5)c5ncsc45)nn3)CC2C1
InChIInChI=1S/C21H21N7S/c1-27-8-14-10-28(11-15(14)9-27)19-5-4-18(25-26-19)17-3-2-16(13-6-23-24-7-13)20-21(17)29-12-22-20/h2-7,12,14-15H,8-11H2,1H3,(H,23,24)
InChIKeyDFNJEJCULLXVJG-UHFFFAOYSA-N
XLogP3.14
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole (CID 156845418) is 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole is CN1CC2CN(c3ccc(-c4ccc(-c5cn[nH]c5)c5ncsc45)nn3)CC2C1.
What is the InChIKey of 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is DFNJEJCULLXVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-27-8-14-10-28(11-15(14)9-27)19-5-4-18(25-26-19)17-3-2-16(13-6-23-24-7-13)20-21(17)29-12-22-20/h2-7,12,14-15H,8-11H2,1H3,(H,23,24).
What are the key properties of 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole?
7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 403.52 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]-4-(1H-pyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 156845418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).