N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

C25H20N6S — CID 154975971

About N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (PubChem CID 154975971) has the molecular formula C25H20N6S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
• PubChem CID: 154975971
• Molecular Formula: C25H20N6S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.15
• IUPAC Name: N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
• SMILES: Cc1[nH]ncc1-c1ccc2nc(Nc3cc(Cn4cc5ccccc5c4)ccn3)sc2c1
• InChI: InChI=1S/C25H20N6S/c1-16-21(12-27-30-16)18-6-7-22-23(11-18)32-25(28-22)29-24-10-17(8-9-26-24)13-31-14-19-4-2-3-5-20(19)15-31/h2-12,14-15H,13H2,1H3,(H,27,30)(H,26,28,29)
• InChIKey: XNLHERDROCMYDK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

The IUPAC name of N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine (CID 154975971) is N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is Cc1[nH]ncc1-c1ccc2nc(Nc3cc(Cn4cc5ccccc5c4)ccn3)sc2c1.

What is the InChIKey of N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

The InChIKey is XNLHERDROCMYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6S/c1-16-21(12-27-30-16)18-6-7-22-23(11-18)32-25(28-22)29-24-10-17(8-9-26-24)13-31-14-19-4-2-3-5-20(19)15-31/h2-12,14-15H,13H2,1H3,(H,27,30)(H,26,28,29).

What are the key properties of N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine?

N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine has a molecular weight of 436.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 154975971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).