2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole

C37H37N11S2 — CID 141054336

About 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole

2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole (PubChem CID 141054336) has the molecular formula C37H37N11S2 and a molecular weight of 699.91 g/mol. Its IUPAC name is 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole
• PubChem CID: 141054336
• Molecular Formula: C37H37N11S2
• Molecular Weight: 699.91 g/mol
• Exact Mass: 699.27
• IUPAC Name: 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole
• SMILES: c1ccc(C2(c3ncccn3)C(c3nc4ccccc4s3)(C3NCCS3)CCN(N3CCCCC3)C2(c2cnccn2)c2cccnn2)nc1
• InChI: InChI=1S/C37H37N11S2/c1-6-22-47(23-7-1)48-24-14-35(33-43-21-25-49-33,34-45-27-10-2-3-11-28(27)50-34)36(29-12-4-5-15-39-29,32-41-16-9-17-42-32)37(48,30-13-8-18-44-46-30)31-26-38-19-20-40-31/h2-5,8-13,15-20,26,33,43H,1,6-7,14,21-25H2
• InChIKey: QNXUBYBYASHCGQ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 121.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.91
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole?

The IUPAC name of 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole (CID 141054336) is 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole is c1ccc(C2(c3ncccn3)C(c3nc4ccccc4s3)(C3NCCS3)CCN(N3CCCCC3)C2(c2cnccn2)c2cccnn2)nc1.

What is the InChIKey of 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole?

The InChIKey is QNXUBYBYASHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N11S2/c1-6-22-47(23-7-1)48-24-14-35(33-43-21-25-49-33,34-45-27-10-2-3-11-28(27)50-34)36(29-12-4-5-15-39-29,32-41-16-9-17-42-32)37(48,30-13-8-18-44-46-30)31-26-38-19-20-40-31/h2-5,8-13,15-20,26,33,43H,1,6-7,14,21-25H2.

What are the key properties of 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole?

2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 699.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-piperidin-1-yl-2-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-3-pyrimidin-2-yl-4-(1,3-thiazolidin-2-yl)piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 141054336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).