3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid

C16H18N2O3S2 — CID 124700915

IUPAC3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2cnc(-c3ccsc3)s2)C1
InChIInChI=1S/C16H18N2O3S2/c19-14(20)4-3-11-2-1-6-18(9-11)16(21)13-8-17-15(23-13)12-5-7-22-10-12/h5,7-8,10-11H,1-4,6,9H2,(H,19,20)/t11-/m0/s1
InChIKeyQFHYYXHCGVZFNT-NSHDSACASA-N
MW350.47 g/mol
LogP3.59
Rot. Bonds5

About 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid

3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 124700915) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID124700915
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)c2cnc(-c3ccsc3)s2)C1
InChIInChI=1S/C16H18N2O3S2/c19-14(20)4-3-11-2-1-6-18(9-11)16(21)13-8-17-15(23-13)12-5-7-22-10-12/h5,7-8,10-11H,1-4,6,9H2,(H,19,20)/t11-/m0/s1
InChIKeyQFHYYXHCGVZFNT-NSHDSACASA-N
XLogP3.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]propanoic acid
CID 124700912
3-[(3R)-1-(2-phenylpyrimidine-5-carbonyl)piperidin-3-yl]propanoic acid
CID 124702008
3-[1-(3-hydroxypyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 81445617
3-[(3S)-1-(1-benzothiophene-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124700764
(3-aminopiperidin-1-yl)-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methanone
CID 119380053
3-[(3R)-1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124702033
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 124684814
(2-phenyl-1,3-thiazol-5-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51949242
3-[1-(4-methyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanoic acid
CID 66334339
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone
CID 125135338

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid (CID 124700915) is 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)c2cnc(-c3ccsc3)s2)C1.
What is the InChIKey of 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is QFHYYXHCGVZFNT-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O3S2/c19-14(20)4-3-11-2-1-6-18(9-11)16(21)13-8-17-15(23-13)12-5-7-22-10-12/h5,7-8,10-11H,1-4,6,9H2,(H,19,20)/t11-/m0/s1.
What are the key properties of 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid?
3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 350.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-thiophen-3-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).