(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid

C14H14N2O3S — CID 81118458

IUPAC(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2ccc3ncsc3c2)C1
InChIInChI=1S/C14H14N2O3S/c17-13(16-5-1-2-10(7-16)14(18)19)9-3-4-11-12(6-9)20-8-15-11/h3-4,6,8,10H,1-2,5,7H2,(H,18,19)/t10-/m1/s1
InChIKeyYCJMEUAZFUNHRK-SNVBAGLBSA-N
MW290.34 g/mol
LogP2.23
Rot. Bonds2

About (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid

(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid (PubChem CID 81118458) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
PubChem CID81118458
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)c2ccc3ncsc3c2)C1
InChIInChI=1S/C14H14N2O3S/c17-13(16-5-1-2-10(7-16)14(18)19)9-3-4-11-12(6-9)20-8-15-11/h3-4,6,8,10H,1-2,5,7H2,(H,18,19)/t10-/m1/s1
InChIKeyYCJMEUAZFUNHRK-SNVBAGLBSA-N
XLogP2.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzothiazol-6-yl-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146423
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075
3-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]propanamide
CID 126766405
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741825
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122078635
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1,3-benzothiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 2496275
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
1,3-benzothiazol-6-yl-[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72847990
1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 63123521

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid (CID 81118458) is (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)c2ccc3ncsc3c2)C1.
What is the InChIKey of (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is YCJMEUAZFUNHRK-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-13(16-5-1-2-10(7-16)14(18)19)9-3-4-11-12(6-9)20-8-15-11/h3-4,6,8,10H,1-2,5,7H2,(H,18,19)/t10-/m1/s1.
What are the key properties of (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid?
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81118458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).