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

C14H16N2OS — CID 55100069

IUPAC1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C14H16N2OS/c17-10-11-4-3-7-16(8-11)9-14-15-12-5-1-2-6-13(12)18-14/h1-2,5-6,10-11H,3-4,7-9H2
InChIKeyWOMKRKDQHOHBRP-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.71
Rot. Bonds3

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

1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde (PubChem CID 55100069) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
PubChem CID55100069
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C14H16N2OS/c17-10-11-4-3-7-16(8-11)9-14-15-12-5-1-2-6-13(12)18-14/h1-2,5-6,10-11H,3-4,7-9H2
InChIKeyWOMKRKDQHOHBRP-UHFFFAOYSA-N
XLogP2.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
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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Related Compounds

2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056
1-(1,3-benzothiazol-2-yl)piperidine-3-carbaldehyde
CID 62664339
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine;dihydrochloride
CID 119914687
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798
N-[[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl]propan-1-amine
CID 104631235
(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 45188405
1-(pyrimidin-2-ylmethyl)piperidine-3-carbaldehyde
CID 62698844
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126432836

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde (CID 55100069) is 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde is O=CC1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde?
The InChIKey is WOMKRKDQHOHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-10-11-4-3-7-16(8-11)9-14-15-12-5-1-2-6-13(12)18-14/h1-2,5-6,10-11H,3-4,7-9H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde?
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde has a molecular weight of 260.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde is sourced from PubChem (CID 55100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).