4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid

C19H19NO4S — CID 97197017

IUPAC4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCC(=O)c1cc(C(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)cs1
InChIInChI=1S/C19H19NO4S/c1-12(21)17-9-16(11-25-17)18(22)20-8-2-3-15(10-20)13-4-6-14(7-5-13)19(23)24/h4-7,9,11,15H,2-3,8,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyJFNPPERKYSBOCZ-HNNXBMFYSA-N
MW357.43 g/mol
LogP3.67
Rot. Bonds4

About 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid

4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97197017) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97197017
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCC(=O)c1cc(C(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)cs1
InChIInChI=1S/C19H19NO4S/c1-12(21)17-9-16(11-25-17)18(22)20-8-2-3-15(10-20)13-4-6-14(7-5-13)19(23)24/h4-7,9,11,15H,2-3,8,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyJFNPPERKYSBOCZ-HNNXBMFYSA-N
XLogP3.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 97444747
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
1-[4-[3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 45206143
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
1-[4-[(3S)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 42458351
[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(3-phenylpiperidin-1-yl)methanone
CID 138473835
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
4-[(3S)-1-(3-morpholin-4-ylbenzoyl)piperidin-3-yl]benzoic acid
CID 97187916
4-[1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72859910

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid (CID 97197017) is 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid is CC(=O)c1cc(C(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)cs1.
What is the InChIKey of 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is JFNPPERKYSBOCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-12(21)17-9-16(11-25-17)18(22)20-8-2-3-15(10-20)13-4-6-14(7-5-13)19(23)24/h4-7,9,11,15H,2-3,8,10H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 357.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97197017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).