2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid

C17H23N3O2S — CID 122062243

IUPAC2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(c2nc3cccc(C)c3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-3-19(11-15(21)22)13-7-9-20(10-8-13)17-18-14-6-4-5-12(2)16(14)23-17/h4-6,13H,3,7-11H2,1-2H3,(H,21,22)
InChIKeyAQDMQAFOZPHMNY-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.98
Rot. Bonds5

About 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid

2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid (PubChem CID 122062243) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid
PubChem CID122062243
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(c2nc3cccc(C)c3s2)CC1
InChIInChI=1S/C17H23N3O2S/c1-3-19(11-15(21)22)13-7-9-20(10-8-13)17-18-14-6-4-5-12(2)16(14)23-17/h4-6,13H,3,7-11H2,1-2H3,(H,21,22)
InChIKeyAQDMQAFOZPHMNY-UHFFFAOYSA-N
XLogP2.98
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[1-(5-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]amino]acetic acid
CID 122062259
2-[ethyl-[1-(4-phenylquinazolin-2-yl)piperidin-4-yl]amino]acetic acid
CID 122062292
2-[4-(dimethylamino)piperidin-1-yl]-1,3-benzothiazol-7-ol
CID 67275756
7-methyl-2-(3-methylsulfonylpyrrolidin-1-yl)-1,3-benzothiazole
CID 154736461
2-[[1-(3-bromo-2-cyanophenyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122062256
2-[[1-(7,8-difluoro-2-methylquinolin-4-yl)piperidin-4-yl]-ethylamino]acetic acid
CID 122062316
2-[ethyl-[1-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043097
N-benzyl-1-(6-chloro-1,3-benzothiazol-2-yl)-N-ethylpiperidin-4-amine
CID 174571089
[4-(diethylamino)piperidin-1-yl]-[2-(2,6-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59337801
2-[[1-(1-benzofuran-7-ylmethyl)piperidin-4-yl]-ethylamino]acetic acid
CID 122043096
ethyl 2-(3-aminoazetidin-1-yl)-1,3-benzothiazole-7-carboxylate
CID 67549305
(S)-[(3S)-1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 124739600

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid (CID 122062243) is 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid is CCN(CC(=O)O)C1CCN(c2nc3cccc(C)c3s2)CC1.
What is the InChIKey of 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid?
The InChIKey is AQDMQAFOZPHMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-19(11-15(21)22)13-7-9-20(10-8-13)17-18-14-6-4-5-12(2)16(14)23-17/h4-6,13H,3,7-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid?
2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid has a molecular weight of 333.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(7-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 122062243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).