3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C22H25FN4OS2 — CID 16822935

About 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 16822935) has the molecular formula C22H25FN4OS2 and a molecular weight of 444.60 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 16822935
• Molecular Formula: C22H25FN4OS2
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.15
• IUPAC Name: 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: CCSc1cccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)c1
• InChI: InChI=1S/C22H25FN4OS2/c1-2-29-18-5-3-4-16(14-18)21(28)24-8-9-26-10-12-27(13-11-26)22-25-19-7-6-17(23)15-20(19)30-22/h3-7,14-15H,2,8-13H2,1H3,(H,24,28)
• InChIKey: NCGUOQLYWAMCCD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 16822935) is 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is CCSc1cccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)c1.

What is the InChIKey of 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is NCGUOQLYWAMCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS2/c1-2-29-18-5-3-4-16(14-18)21(28)24-8-9-26-10-12-27(13-11-26)22-25-19-7-6-17(23)15-20(19)30-22/h3-7,14-15H,2,8-13H2,1H3,(H,24,28).

What are the key properties of 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 444.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16822935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).