1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone

C18H21N7OS — CID 91785653

About 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone (PubChem CID 91785653) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
• PubChem CID: 91785653
• Molecular Formula: C18H21N7OS
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.15
• IUPAC Name: 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
• SMILES: Cc1nc(CN2CCN(C(=O)C(c3ccccc3)n3cnnn3)CC2)cs1
• InChI: InChI=1S/C18H21N7OS/c1-14-20-16(12-27-14)11-23-7-9-24(10-8-23)18(26)17(25-13-19-21-22-25)15-5-3-2-4-6-15/h2-6,12-13,17H,7-11H2,1H3
• InChIKey: GJEALSYDRKLXKU-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?

The IUPAC name of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone (CID 91785653) is 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone is Cc1nc(CN2CCN(C(=O)C(c3ccccc3)n3cnnn3)CC2)cs1.

What is the InChIKey of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?

The InChIKey is GJEALSYDRKLXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-14-20-16(12-27-14)11-23-7-9-24(10-8-23)18(26)17(25-13-19-21-22-25)15-5-3-2-4-6-15/h2-6,12-13,17H,7-11H2,1H3.

What are the key properties of 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone has a molecular weight of 383.48 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 91785653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).