2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole

C30H26FN7S — CID 163841042

About 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole

2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole (PubChem CID 163841042) has the molecular formula C30H26FN7S and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole
• PubChem CID: 163841042
• Molecular Formula: C30H26FN7S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole
• SMILES: C=Cc1nc2ccc(-c3n[nH]c4ccc(-n5cc([C@@H]6CCCN(Cc7ccccc7F)C6)nn5)cc34)cc2s1
• InChI: InChI=1S/C30H26FN7S/c1-2-29-32-26-11-9-19(14-28(26)39-29)30-23-15-22(10-12-25(23)33-35-30)38-18-27(34-36-38)21-7-5-13-37(17-21)16-20-6-3-4-8-24(20)31/h2-4,6,8-12,14-15,18,21H,1,5,7,13,16-17H2,(H,33,35)/t21-/m1/s1
• InChIKey: OMABVXDQSKAZHH-OAQYLSRUSA-N
• XLogP: 6.58
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole?

The IUPAC name of 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole (CID 163841042) is 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole?

The canonical SMILES for 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole is C=Cc1nc2ccc(-c3n[nH]c4ccc(-n5cc([C@@H]6CCCN(Cc7ccccc7F)C6)nn5)cc34)cc2s1.

What is the InChIKey of 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole?

The InChIKey is OMABVXDQSKAZHH-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H26FN7S/c1-2-29-32-26-11-9-19(14-28(26)39-29)30-23-15-22(10-12-25(23)33-35-30)38-18-27(34-36-38)21-7-5-13-37(17-21)16-20-6-3-4-8-24(20)31/h2-4,6,8-12,14-15,18,21H,1,5,7,13,16-17H2,(H,33,35)/t21-/m1/s1.

What are the key properties of 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole?

2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole has a molecular weight of 535.65 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-6-[5-[4-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]triazol-1-yl]-1H-indazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 163841042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).