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

C20H22FN7S2 — CID 127042419

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

4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127042419) has the molecular formula C20H22FN7S2 and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
• PubChem CID: 127042419
• Molecular Formula: C20H22FN7S2
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.14
• IUPAC Name: 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
• SMILES: CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cccc3s2)CC1
• InChI: InChI=1S/C20H22FN7S2/c1-2-16(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-18-15(21)6-3-7-17(18)30-20/h3-7,12,16H,2,8-11,13H2,1H3
• InChIKey: PYMMJSADRZHAEU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 62.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 127042419) is 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

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

The canonical SMILES for 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cccc3s2)CC1.

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

The InChIKey is PYMMJSADRZHAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7S2/c1-2-16(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-18-15(21)6-3-7-17(18)30-20/h3-7,12,16H,2,8-11,13H2,1H3.

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

4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 443.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127042419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).