4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide

C29H26N6O2S — CID 24831607

About 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide

4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 24831607) has the molecular formula C29H26N6O2S and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 24831607
• Molecular Formula: C29H26N6O2S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.18
• IUPAC Name: 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: O=C(Nc1nn[nH]n1)c1ccc(C2(c3ccc(OCc4nc5ccccc5s4)cc3)CC3CCC2C3)cc1
• InChI: InChI=1S/C29H26N6O2S/c36-27(31-28-32-34-35-33-28)19-6-9-20(10-7-19)29(16-18-5-8-22(29)15-18)21-11-13-23(14-12-21)37-17-26-30-24-3-1-2-4-25(24)38-26/h1-4,6-7,9-14,18,22H,5,8,15-17H2,(H2,31,32,33,34,35,36)
• InChIKey: HYOZLZIXHRWAOB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide (CID 24831607) is 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(C2(c3ccc(OCc4nc5ccccc5s4)cc3)CC3CCC2C3)cc1.

What is the InChIKey of 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is HYOZLZIXHRWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2S/c36-27(31-28-32-34-35-33-28)19-6-9-20(10-7-19)29(16-18-5-8-22(29)15-18)21-11-13-23(14-12-21)37-17-26-30-24-3-1-2-4-25(24)38-26/h1-4,6-7,9-14,18,22H,5,8,15-17H2,(H2,31,32,33,34,35,36).

What are the key properties of 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 522.63 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 24831607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).