2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide

C25H21N7O4S — CID 122666689

About 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide

2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 122666689) has the molecular formula C25H21N7O4S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 122666689
• Molecular Formula: C25H21N7O4S
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc2nc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(C4=NNNN4)cc3)sc2cc1OC
• InChI: InChI=1S/C25H21N7O4S/c1-34-19-11-18-21(12-20(19)35-2)37-25(27-18)28-24(33)22(36-17-9-3-14(13-26)4-10-17)15-5-7-16(8-6-15)23-29-31-32-30-23/h3-12,22,31-32H,1-2H3,(H,29,30)(H,27,28,33)
• InChIKey: OHRDUIZSWKDESG-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 141.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide (CID 122666689) is 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide is COc1cc2nc(NC(=O)C(Oc3ccc(C#N)cc3)c3ccc(C4=NNNN4)cc3)sc2cc1OC.

What is the InChIKey of 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is OHRDUIZSWKDESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O4S/c1-34-19-11-18-21(12-20(19)35-2)37-25(27-18)28-24(33)22(36-17-9-3-14(13-26)4-10-17)15-5-7-16(8-6-15)23-29-31-32-30-23/h3-12,22,31-32H,1-2H3,(H,29,30)(H,27,28,33).

What are the key properties of 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide?

2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 515.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyanophenoxy)-2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 122666689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).