1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid

C15H16N2O3S2 — CID 2091864

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C15H16N2O3S2/c18-13(17-7-5-10(6-8-17)14(19)20)9-21-15-16-11-3-1-2-4-12(11)22-15/h1-4,10H,5-9H2,(H,19,20)
InChIKeyHTOHCEYICWDAED-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.71
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid

1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 2091864) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
PubChem CID2091864
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1
InChIInChI=1S/C15H16N2O3S2/c18-13(17-7-5-10(6-8-17)14(19)20)9-21-15-16-11-3-1-2-4-12(11)22-15/h1-4,10H,5-9H2,(H,19,20)
InChIKeyHTOHCEYICWDAED-UHFFFAOYSA-N
XLogP2.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid (CID 2091864) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is HTOHCEYICWDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c18-13(17-7-5-10(6-8-17)14(19)20)9-21-15-16-11-3-1-2-4-12(11)22-15/h1-4,10H,5-9H2,(H,19,20).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 2091864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).