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

C35H29N11S3 — CID 141054319

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

2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole (PubChem CID 141054319) has the molecular formula C35H29N11S3 and a molecular weight of 699.90 g/mol. Its IUPAC name is 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole
• PubChem CID: 141054319
• Molecular Formula: C35H29N11S3
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.18
• IUPAC Name: 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole
• SMILES: c1ccc(C2(C3NCCS3)C(c3nccs3)(c3nc4ccccc4s3)CCN(c3cnccn3)C2(c2cccnn2)c2ncccn2)nc1
• InChI: InChI=1S/C35H29N11S3/c1-2-8-25-24(7-1)44-31(49-25)33(30-41-18-21-47-30)11-20-46(28-23-36-16-17-38-28)35(27-10-5-15-43-45-27,29-39-13-6-14-40-29)34(33,32-42-19-22-48-32)26-9-3-4-12-37-26/h1-10,12-18,21,23,32,42H,11,19-20,22H2
• InChIKey: UIZGTFZZOTZBNQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 131.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole (CID 141054319) is 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole is c1ccc(C2(C3NCCS3)C(c3nccs3)(c3nc4ccccc4s3)CCN(c3cnccn3)C2(c2cccnn2)c2ncccn2)nc1.

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

The InChIKey is UIZGTFZZOTZBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N11S3/c1-2-8-25-24(7-1)44-31(49-25)33(30-41-18-21-47-30)11-20-46(28-23-36-16-17-38-28)35(27-10-5-15-43-45-27,29-39-13-6-14-40-29)34(33,32-42-19-22-48-32)26-9-3-4-12-37-26/h1-10,12-18,21,23,32,42H,11,19-20,22H2.

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

2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 699.90 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-pyrazin-2-yl-2-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-3-(1,3-thiazolidin-2-yl)-4-(1,3-thiazol-2-yl)piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 141054319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).