4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide

C24H26FN3O2S — CID 108737952

About 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide

4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide (PubChem CID 108737952) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
• PubChem CID: 108737952
• Molecular Formula: C24H26FN3O2S
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.17
• IUPAC Name: 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
• SMILES: CC1CCN(Cc2ccc3nc(NC(=O)CCC(=O)c4ccc(F)cc4)sc3c2)CC1
• InChI: InChI=1S/C24H26FN3O2S/c1-16-10-12-28(13-11-16)15-17-2-7-20-22(14-17)31-24(26-20)27-23(30)9-8-21(29)18-3-5-19(25)6-4-18/h2-7,14,16H,8-13,15H2,1H3,(H,26,27,30)
• InChIKey: SFRLHMSKZUKRKR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?

The IUPAC name of 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide (CID 108737952) is 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide.

What is the SMILES notation for 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?

The canonical SMILES for 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide is CC1CCN(Cc2ccc3nc(NC(=O)CCC(=O)c4ccc(F)cc4)sc3c2)CC1.

What is the InChIKey of 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?

The InChIKey is SFRLHMSKZUKRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-16-10-12-28(13-11-16)15-17-2-7-20-22(14-17)31-24(26-20)27-23(30)9-8-21(29)18-3-5-19(25)6-4-18/h2-7,14,16H,8-13,15H2,1H3,(H,26,27,30).

What are the key properties of 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide?

4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide has a molecular weight of 439.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 108737952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).