1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid

C15H16N2O3S — CID 106741825

IUPAC1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C15H16N2O3S/c1-9-6-11(15(19)20)4-5-17(9)14(18)10-2-3-12-13(7-10)21-8-16-12/h2-3,7-9,11H,4-6H2,1H3,(H,19,20)
InChIKeyOVWFBMCJZFFSPV-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.62
Rot. Bonds2

About 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid

1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106741825) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106741825
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C15H16N2O3S/c1-9-6-11(15(19)20)4-5-17(9)14(18)10-2-3-12-13(7-10)21-8-16-12/h2-3,7-9,11H,4-6H2,1H3,(H,19,20)
InChIKeyOVWFBMCJZFFSPV-UHFFFAOYSA-N
XLogP2.62
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
1-(3-chloro-4-iodobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742259
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 107813364
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
(4R)-3-(1,3-benzothiazole-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143328
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
2-methyl-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106742262
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
1-[2-(aminomethyl)pyridine-4-carbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106742890
1,3-benzothiazol-6-yl-[4-(methylamino)piperidin-1-yl]methanone
CID 119562736
1-(6-methoxypyridine-3-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106741779
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81208144

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid (CID 106741825) is 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is OVWFBMCJZFFSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9-6-11(15(19)20)4-5-17(9)14(18)10-2-3-12-13(7-10)21-8-16-12/h2-3,7-9,11H,4-6H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid?
1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazole-6-carbonyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106741825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).