7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

C21H24FN7S2 — CID 127042431

About 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127042431) has the molecular formula C21H24FN7S2 and a molecular weight of 457.60 g/mol. Its IUPAC name is 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
• PubChem CID: 127042431
• Molecular Formula: C21H24FN7S2
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.15
• IUPAC Name: 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
• SMILES: CCC(c1nnnn1CCc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1
• InChI: InChI=1S/C21H24FN7S2/c1-2-18(20-24-25-26-29(20)9-8-15-5-4-14-30-15)27-10-12-28(13-11-27)21-23-17-7-3-6-16(22)19(17)31-21/h3-7,14,18H,2,8-13H2,1H3
• InChIKey: MKVVCKOPFYJWGT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 62.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?

The IUPAC name of 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 127042431) is 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?

The canonical SMILES for 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1CCc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1.

What is the InChIKey of 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?

The InChIKey is MKVVCKOPFYJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7S2/c1-2-18(20-24-25-26-29(20)9-8-15-5-4-14-30-15)27-10-12-28(13-11-27)21-23-17-7-3-6-16(22)19(17)31-21/h3-7,14,18H,2,8-13H2,1H3.

What are the key properties of 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?

7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 457.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[4-[1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127042431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).