1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid

C14H16N2O2S — CID 66354635

IUPAC1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2snc3ccccc23)C1
InChIInChI=1S/C14H16N2O2S/c1-14(13(17)18)7-4-8-16(9-14)12-10-5-2-3-6-11(10)15-19-12/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyHKVDZDYWFNTQFB-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.99
Rot. Bonds2

About 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid

1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid (PubChem CID 66354635) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid
PubChem CID66354635
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(c2snc3ccccc23)C1
InChIInChI=1S/C14H16N2O2S/c1-14(13(17)18)7-4-8-16(9-14)12-10-5-2-3-6-11(10)15-19-12/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyHKVDZDYWFNTQFB-UHFFFAOYSA-N
XLogP2.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,1-benzothiazol-3-yl)-2-methylpyrrolidine-2-carboxylic acid
CID 66356337
3-(azepan-1-yl)-2,1-benzothiazole
CID 51133929
1-(2,1-benzothiazol-3-yl)-3-methylazetidin-3-amine
CID 66355340
3-methyl-1-(3-piperidin-1-ylquinoxalin-2-yl)pyrrolidine-3-carboxylic acid
CID 122052354
1-(2,1-benzothiazol-3-yl)azepane-2-carboxylic acid
CID 66356548
3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
CID 66356181
1-(4-carbamoylphenyl)-3-methylpiperidine-3-carboxylic acid
CID 63136252
1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid
CID 117011718
1-(2,1-benzothiazol-3-yl)piperidine-3-carbaldehyde
CID 66353435
3-methyl-1-(1-methylimidazol-2-yl)piperidine-3-carboxylic acid
CID 63136027
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-3-carboxylic acid
CID 63135852
1-[4-[4-(4-fluorophenyl)phenyl]-5-phenyl-1,3-thiazol-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 171750212

Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid (CID 66354635) is 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(c2snc3ccccc23)C1.
What is the InChIKey of 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid?
The InChIKey is HKVDZDYWFNTQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(13(17)18)7-4-8-16(9-14)12-10-5-2-3-6-11(10)15-19-12/h2-3,5-6H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid?
1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzothiazol-3-yl)-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 66354635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).