1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone

C24H22ClN3O2S — CID 43982859

About 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 43982859) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

• Compound Name: 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
• PubChem CID: 43982859
• Molecular Formula: C24H22ClN3O2S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.11
• IUPAC Name: 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
• SMILES: Cc1c(Cl)ccc2sc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)nc12
• InChI: InChI=1S/C24H22ClN3O2S/c1-16-20(25)8-9-21-23(16)26-24(31-21)28-12-10-27(11-13-28)22(29)15-30-19-7-6-17-4-2-3-5-18(17)14-19/h2-9,14H,10-13,15H2,1H3
• InChIKey: GPUVPAOVCZPRIM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?

The IUPAC name of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone (CID 43982859) is 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone.

What is the SMILES notation for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?

The canonical SMILES for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone is Cc1c(Cl)ccc2sc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)nc12.

What is the InChIKey of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?

The InChIKey is GPUVPAOVCZPRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-16-20(25)8-9-21-23(16)26-24(31-21)28-12-10-27(11-13-28)22(29)15-30-19-7-6-17-4-2-3-5-18(17)14-19/h2-9,14H,10-13,15H2,1H3.

What are the key properties of 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone?

1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 451.98 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 43982859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).