1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde

C13H14N2OS — CID 66353435

IUPAC1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2snc3ccccc23)C1
InChIInChI=1S/C13H14N2OS/c16-9-10-4-3-7-15(8-10)13-11-5-1-2-6-12(11)14-17-13/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeySPRMZSJDRKZRFC-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.71
Rot. Bonds2

About 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde

1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde (PubChem CID 66353435) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde
PubChem CID66353435
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2snc3ccccc23)C1
InChIInChI=1S/C13H14N2OS/c16-9-10-4-3-7-15(8-10)13-11-5-1-2-6-12(11)14-17-13/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeySPRMZSJDRKZRFC-UHFFFAOYSA-N
XLogP2.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde (CID 66353435) is 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde is O=CC1CCCN(c2snc3ccccc23)C1.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde?
The InChIKey is SPRMZSJDRKZRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-9-10-4-3-7-15(8-10)13-11-5-1-2-6-12(11)14-17-13/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde?
1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde has a molecular weight of 246.33 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde is sourced from PubChem (CID 66353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).