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

C19H22N2O4S — CID 124688636

IUPAC3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)cs1
InChIInChI=1S/C19H22N2O4S/c1-25-16-7-3-2-6-14(16)18-20-15(12-26-18)19(24)21-10-4-5-13(11-21)8-9-17(22)23/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyICIXYTUUSATUHL-ZDUSSCGKSA-N
MW374.46 g/mol
LogP3.54
Rot. Bonds6

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

3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124688636) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124688636
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)cs1
InChIInChI=1S/C19H22N2O4S/c1-25-16-7-3-2-6-14(16)18-20-15(12-26-18)19(24)21-10-4-5-13(11-21)8-9-17(22)23/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyICIXYTUUSATUHL-ZDUSSCGKSA-N
XLogP3.54
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124702033
3-[(3S)-1-[3-(2-methoxyphenyl)-1-methylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688376
1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154743864
2-[4-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 126789660
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
(4-cyclopropyl-1,4-diazepan-1-yl)-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 49074984
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577837
3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124702022
(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 62357457
2-(2-methoxyphenyl)-N-(1-methylpiperidin-3-yl)-1,3-thiazole-4-carboxamide
CID 51100111
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid (CID 124688636) is 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid is COc1ccccc1-c1nc(C(=O)N2CCC[C@@H](CCC(=O)O)C2)cs1.
What is the InChIKey of 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is ICIXYTUUSATUHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-16-7-3-2-6-14(16)18-20-15(12-26-18)19(24)21-10-4-5-13(11-21)8-9-17(22)23/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 374.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124688636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).