5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide

C19H20BrN3O2S — CID 108760794

About 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide

5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 108760794) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
• PubChem CID: 108760794
• Molecular Formula: C19H20BrN3O2S
• Molecular Weight: 434.36 g/mol
• Exact Mass: 433.05
• IUPAC Name: 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
• SMILES: CC1CCN(Cc2ccc3nc(NC(=O)c4ccc(Br)o4)sc3c2)CC1
• InChI: InChI=1S/C19H20BrN3O2S/c1-12-6-8-23(9-7-12)11-13-2-3-14-16(10-13)26-19(21-14)22-18(24)15-4-5-17(20)25-15/h2-5,10,12H,6-9,11H2,1H3,(H,21,22,24)
• InChIKey: TZIJSBFJYJNTLV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.36
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 108760794) is 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide is CC1CCN(Cc2ccc3nc(NC(=O)c4ccc(Br)o4)sc3c2)CC1.

What is the InChIKey of 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

The InChIKey is TZIJSBFJYJNTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-12-6-8-23(9-7-12)11-13-2-3-14-16(10-13)26-19(21-14)22-18(24)15-4-5-17(20)25-15/h2-5,10,12H,6-9,11H2,1H3,(H,21,22,24).

What are the key properties of 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide?

5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 434.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 108760794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).