1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid

C18H17BrN2O2S2 — CID 3935650

About 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid

1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid (PubChem CID 3935650) has the molecular formula C18H17BrN2O2S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
• PubChem CID: 3935650
• Molecular Formula: C18H17BrN2O2S2
• Molecular Weight: 437.38 g/mol
• Exact Mass: 435.99
• IUPAC Name: 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
• SMILES: O=C(O)C1CCCCN1C(c1ccc(Br)s1)c1nc2ccccc2s1
• InChI: InChI=1S/C18H17BrN2O2S2/c19-15-9-8-14(24-15)16(21-10-4-3-6-12(21)18(22)23)17-20-11-5-1-2-7-13(11)25-17/h1-2,5,7-9,12,16H,3-4,6,10H2,(H,22,23)
• InChIKey: PMTRJYDPJYBFMD-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.38
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid (CID 3935650) is 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Br)s1)c1nc2ccccc2s1.

What is the InChIKey of 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid?

The InChIKey is PMTRJYDPJYBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S2/c19-15-9-8-14(24-15)16(21-10-4-3-6-12(21)18(22)23)17-20-11-5-1-2-7-13(11)25-17/h1-2,5,7-9,12,16H,3-4,6,10H2,(H,22,23).

What are the key properties of 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid?

1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid has a molecular weight of 437.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3935650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).