1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone

C20H17F2N3O2S — CID 7539640

About 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone

1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone (PubChem CID 7539640) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
• PubChem CID: 7539640
• Molecular Formula: C20H17F2N3O2S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.10
• IUPAC Name: 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1
• InChI: InChI=1S/C20H17F2N3O2S/c1-12(26)13-2-4-14(5-3-13)19(27)24-6-8-25(9-7-24)20-23-18-16(22)10-15(21)11-17(18)28-20/h2-5,10-11H,6-9H2,1H3
• InChIKey: MFEOYGNEUWKORR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone (CID 7539640) is 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1.

What is the InChIKey of 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?

The InChIKey is MFEOYGNEUWKORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-12(26)13-2-4-14(5-3-13)19(27)24-6-8-25(9-7-24)20-23-18-16(22)10-15(21)11-17(18)28-20/h2-5,10-11H,6-9H2,1H3.

What are the key properties of 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone?

1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone has a molecular weight of 401.44 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 7539640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).