1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid

C14H16N2O2S — CID 18526453

IUPAC1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C14H16N2O2S/c17-14(18)10-5-7-16(8-6-10)9-13-15-11-3-1-2-4-12(11)19-13/h1-4,10H,5-9H2,(H,17,18)
InChIKeyLMEXETIORQVDGT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.59
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 18526453) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
PubChem CID18526453
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C14H16N2O2S/c17-14(18)10-5-7-16(8-6-10)9-13-15-11-3-1-2-4-12(11)19-13/h1-4,10H,5-9H2,(H,17,18)
InChIKeyLMEXETIORQVDGT-UHFFFAOYSA-N
XLogP2.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
1-(1,3-benzothiazol-2-ylmethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102784109
N-(1,3-benzodioxol-5-yl)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
CID 8995705
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
ethyl 1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 112769549
N-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 47073484
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8693532
4-(1,3-benzothiazol-2-ylmethyl)thiomorpholine-3-carboxylic acid
CID 82908778

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid (CID 18526453) is 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is LMEXETIORQVDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)10-5-7-16(8-6-10)9-13-15-11-3-1-2-4-12(11)19-13/h1-4,10H,5-9H2,(H,17,18).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 18526453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).