3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid

C16H18N4O3S — CID 124702033

IUPAC3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)c2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C16H18N4O3S/c21-13(22)5-4-11-3-1-8-20(9-11)16(23)12-10-24-15(19-12)14-17-6-2-7-18-14/h2,6-7,10-11H,1,3-5,8-9H2,(H,21,22)/t11-/m1/s1
InChIKeyORKUMECTBHUNBA-LLVKDONJSA-N
MW346.41 g/mol
LogP2.32
Rot. Bonds5

About 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid

3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 124702033) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID124702033
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)c2csc(-c3ncccn3)n2)C1
InChIInChI=1S/C16H18N4O3S/c21-13(22)5-4-11-3-1-8-20(9-11)16(23)12-10-24-15(19-12)14-17-6-2-7-18-14/h2,6-7,10-11H,1,3-5,8-9H2,(H,21,22)/t11-/m1/s1
InChIKeyORKUMECTBHUNBA-LLVKDONJSA-N
XLogP2.32
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688636
3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124702022
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124700764
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 94589806
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 135091402
3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
CID 124700912
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid (CID 124702033) is 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid is O=C(O)CC[C@H]1CCCN(C(=O)c2csc(-c3ncccn3)n2)C1.
What is the InChIKey of 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is ORKUMECTBHUNBA-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-13(22)5-4-11-3-1-8-20(9-11)16(23)12-10-24-15(19-12)14-17-6-2-7-18-14/h2,6-7,10-11H,1,3-5,8-9H2,(H,21,22)/t11-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid?
3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124702033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).