2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C18H20N4O2S — CID 126432836

IUPAC2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C18H20N4O2S/c23-18(24)12-22-15(7-8-19-22)13-4-3-9-21(10-13)11-17-20-14-5-1-2-6-16(14)25-17/h1-2,5-8,13H,3-4,9-12H2,(H,23,24)/t13-/m1/s1
InChIKeyALUKKBCKRWKKIH-CYBMUJFWSA-N
MW356.45 g/mol
LogP2.96
Rot. Bonds5

About 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126432836) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID126432836
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1
InChIInChI=1S/C18H20N4O2S/c23-18(24)12-22-15(7-8-19-22)13-4-3-9-21(10-13)11-17-20-14-5-1-2-6-16(14)25-17/h1-2,5-8,13H,3-4,9-12H2,(H,23,24)/t13-/m1/s1
InChIKeyALUKKBCKRWKKIH-CYBMUJFWSA-N
XLogP2.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 119061142
6-[[(3S)-3-[2-(carboxymethyl)pyrazol-3-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 126427464
2-[5-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126424382
2-[5-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 51104601
2-[5-[(3S)-1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126444419
2-[5-[1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119061839
2-[5-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119074186
1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
CID 95585798
methyl (3S)-1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylate
CID 79047230
1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carbaldehyde
CID 55100069
2-[5-[(3S)-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430435
2-[[3-(bromomethyl)piperidin-1-yl]methyl]-1,3-benzothiazole
CID 104632056

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126432836) is 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1.
What is the InChIKey of 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is ALUKKBCKRWKKIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O2S/c23-18(24)12-22-15(7-8-19-22)13-4-3-9-21(10-13)11-17-20-14-5-1-2-6-16(14)25-17/h1-2,5-8,13H,3-4,9-12H2,(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 356.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126432836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).