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

C21H20FN5OS2 — CID 44897011

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

N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 44897011) has the molecular formula C21H20FN5OS2 and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 44897011
• Molecular Formula: C21H20FN5OS2
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.11
• IUPAC Name: N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide
• SMILES: O=C(NCCN1CCN(c2nc3c(F)cccc3s2)CC1)c1ccc2ncsc2c1
• InChI: InChI=1S/C21H20FN5OS2/c22-15-2-1-3-17-19(15)25-21(30-17)27-10-8-26(9-11-27)7-6-23-20(28)14-4-5-16-18(12-14)29-13-24-16/h1-5,12-13H,6-11H2,(H,23,28)
• InChIKey: XAOHCFRINBIXSM-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide (CID 44897011) is N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide.

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

The canonical SMILES for N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCN1CCN(c2nc3c(F)cccc3s2)CC1)c1ccc2ncsc2c1.

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

The InChIKey is XAOHCFRINBIXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS2/c22-15-2-1-3-17-19(15)25-21(30-17)27-10-8-26(9-11-27)7-6-23-20(28)14-4-5-16-18(12-14)29-13-24-16/h1-5,12-13H,6-11H2,(H,23,28).

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

N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 44897011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).