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

C19H21FN2O3S — CID 124702022

IUPAC3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)c2csc(Cc3ccccc3F)n2)C1
InChIInChI=1S/C19H21FN2O3S/c20-15-6-2-1-5-14(15)10-17-21-16(12-26-17)19(25)22-9-3-4-13(11-22)7-8-18(23)24/h1-2,5-6,12-13H,3-4,7-11H2,(H,23,24)/t13-/m1/s1
InChIKeyHUTCGSSQERFUGN-CYBMUJFWSA-N
MW376.45 g/mol
LogP3.59
Rot. Bonds6

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

3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124702022) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124702022
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCCN(C(=O)c2csc(Cc3ccccc3F)n2)C1
InChIInChI=1S/C19H21FN2O3S/c20-15-6-2-1-5-14(15)10-17-21-16(12-26-17)19(25)22-9-3-4-13(11-22)7-8-18(23)24/h1-2,5-6,12-13H,3-4,7-11H2,(H,23,24)/t13-/m1/s1
InChIKeyHUTCGSSQERFUGN-CYBMUJFWSA-N
XLogP3.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166749
3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124702033
3-[(3S)-1-[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124688636
(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 99639921
2-fluoro-N-[1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-4-yl]benzamide
CID 86967605
[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119648906
3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
CID 124700912
3-[(3S)-1-(6-aminopyridine-2-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 97275855
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
(3-aminopiperidin-1-yl)-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 119381129
(3-aminopiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]methanone
CID 138050782
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124700764

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid (CID 124702022) is 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@H]1CCCN(C(=O)c2csc(Cc3ccccc3F)n2)C1.
What is the InChIKey of 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is HUTCGSSQERFUGN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c20-15-6-2-1-5-14(15)10-17-21-16(12-26-17)19(25)22-9-3-4-13(11-22)7-8-18(23)24/h1-2,5-6,12-13H,3-4,7-11H2,(H,23,24)/t13-/m1/s1.
What are the key properties of 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 376.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124702022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).