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

C15H16N2O3S — CID 63123521

IUPAC1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C15H16N2O3S/c1-15(14(19)20)4-6-17(7-5-15)13(18)10-2-3-11-12(8-10)21-9-16-11/h2-3,8-9H,4-7H2,1H3,(H,19,20)
InChIKeyDPXWISMHFBTVKL-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.62
Rot. Bonds2

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

1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123521) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63123521
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIInChI=1S/C15H16N2O3S/c1-15(14(19)20)4-6-17(7-5-15)13(18)10-2-3-11-12(8-10)21-9-16-11/h2-3,8-9H,4-7H2,1H3,(H,19,20)
InChIKeyDPXWISMHFBTVKL-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

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
1,3-benzothiazol-6-yl(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)methanone
CID 74237717
1,3-benzothiazol-6-yl-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56910797
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
(4-benzhydrylpiperazin-1-yl)-(1,3-benzothiazol-6-yl)methanone
CID 9337184
(3R)-1-(1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylic acid
CID 81118458
1,3-benzothiazol-6-yl-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 2102399
1,3-benzothiazol-6-yl-(5-methylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)methanone
CID 72934015
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
1-(5-bromothiophene-3-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 55178525
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,3-benzothiazol-6-yl)methanone
CID 121184075

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid (CID 63123521) is 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc3ncsc3c2)CC1.
What is the InChIKey of 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is DPXWISMHFBTVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-15(14(19)20)4-6-17(7-5-15)13(18)10-2-3-11-12(8-10)21-9-16-11/h2-3,8-9H,4-7H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-benzothiazole-6-carbonyl)-4-methylpiperidine-4-carboxylic acid?
1-(1,3-benzothiazole-6-carbonyl)-4-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)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).