1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C19H17N7O3S — CID 78853222

About 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78853222) has the molecular formula C19H17N7O3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
• PubChem CID: 78853222
• Molecular Formula: C19H17N7O3S
• Molecular Weight: 423.46 g/mol
• Exact Mass: 423.11
• IUPAC Name: 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
• SMILES: O=C(Cn1cnnn1)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1
• InChI: InChI=1S/C19H17N7O3S/c27-17(11-26-12-20-22-23-26)24-7-9-25(10-8-24)19(28)15-6-5-14(29-15)18-21-13-3-1-2-4-16(13)30-18/h1-6,12H,7-11H2
• InChIKey: MFMDKRGJZIIMLQ-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The IUPAC name of 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78853222) is 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

What is the SMILES notation for 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The canonical SMILES for 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1.

What is the InChIKey of 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

The InChIKey is MFMDKRGJZIIMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3S/c27-17(11-26-12-20-22-23-26)24-7-9-25(10-8-24)19(28)15-6-5-14(29-15)18-21-13-3-1-2-4-16(13)30-18/h1-6,12H,7-11H2.

What are the key properties of 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?

1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 423.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78853222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).