1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

C21H20N6O2S — CID 17463367

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 17463367) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
• PubChem CID: 17463367
• Molecular Formula: C21H20N6O2S
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.14
• IUPAC Name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
• SMILES: O=C(COc1cccc(-n2cnnn2)c1)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C21H20N6O2S/c28-20(13-29-17-5-3-4-16(12-17)27-14-22-24-25-27)26-10-8-15(9-11-26)21-23-18-6-1-2-7-19(18)30-21/h1-7,12,14-15H,8-11,13H2
• InChIKey: NTXIJJYHIQEOQR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 86.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?

The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone (CID 17463367) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?

The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is O=C(COc1cccc(-n2cnnn2)c1)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?

The InChIKey is NTXIJJYHIQEOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c28-20(13-29-17-5-3-4-16(12-17)27-14-22-24-25-27)26-10-8-15(9-11-26)21-23-18-6-1-2-7-19(18)30-21/h1-7,12,14-15H,8-11,13H2.

What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone?

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 420.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 17463367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).