2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid

C18H22N2O2S — CID 67145475

IUPAC2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC1CCCCN1C1CC(c2nc3ccc(C(=O)O)cc3s2)C1
InChIInChI=1S/C18H22N2O2S/c1-11-4-2-3-7-20(11)14-8-13(9-14)17-19-15-6-5-12(18(21)22)10-16(15)23-17/h5-6,10-11,13-14H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyUGTUXZSNTWZJHG-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.11
Rot. Bonds3

About 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid

2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 67145475) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID67145475
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid
SMILESCC1CCCCN1C1CC(c2nc3ccc(C(=O)O)cc3s2)C1
InChIInChI=1S/C18H22N2O2S/c1-11-4-2-3-7-20(11)14-8-13(9-14)17-19-15-6-5-12(18(21)22)10-16(15)23-17/h5-6,10-11,13-14H,2-4,7-9H2,1H3,(H,21,22)
InChIKeyUGTUXZSNTWZJHG-UHFFFAOYSA-N
XLogP4.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothiazole-6-carboxylic acid
CID 601670
6-Benzothiazolecarboxylic acid, 2-amino-
CID 66740
2-Methyl-1,3-benzothiazole-6-carboxylic acid
CID 246898
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
Ptp1B-IN-22
CID 742352
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
2-(4-Aminophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 3665766
2-(4-Methylpiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid
CID 3238343
2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl 1,3-benzothiazole-6-carboxylate
CID 16298300
3-[[[2-(6-Phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]benzoic acid
CID 45376635
5-Benzothiazoleacetic acid, 2-(4-dimethylaminophenyl)-
CID 37533
2-(1,3-Benzothiazol-2-ylmethyl)benzoic acid
CID 7130771

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid (CID 67145475) is 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid is CC1CCCCN1C1CC(c2nc3ccc(C(=O)O)cc3s2)C1.
What is the InChIKey of 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is UGTUXZSNTWZJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-11-4-2-3-7-20(11)14-8-13(9-14)17-19-15-6-5-12(18(21)22)10-16(15)23-17/h5-6,10-11,13-14H,2-4,7-9H2,1H3,(H,21,22).
What are the key properties of 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid?
2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpiperidin-1-yl)cyclobutyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 67145475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).