3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid

C18H23NO3S — CID 166317762

IUPAC3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)C3CCCSC3)C2)c1
InChIInChI=1S/C18H23NO3S/c20-17(16-7-3-9-23-12-16)19-8-2-6-15(11-19)13-4-1-5-14(10-13)18(21)22/h1,4-5,10,15-16H,2-3,6-9,11-12H2,(H,21,22)
InChIKeyXXHGHMJZKZGAAJ-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.23
Rot. Bonds3

About 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid

3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 166317762) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID166317762
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCCN(C(=O)C3CCCSC3)C2)c1
InChIInChI=1S/C18H23NO3S/c20-17(16-7-3-9-23-12-16)19-8-2-6-15(11-19)13-4-1-5-14(10-13)18(21)22/h1,4-5,10,15-16H,2-3,6-9,11-12H2,(H,21,22)
InChIKeyXXHGHMJZKZGAAJ-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
4-[3-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 136553556
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 97190325
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
CID 72878294
3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[1-(5-pyridin-4-ylpyrazolidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 134081008
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
cyclopropyl-[4-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97138893
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458

Frequently Asked Questions

What is the IUPAC name of 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid (CID 166317762) is 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CCCN(C(=O)C3CCCSC3)C2)c1.
What is the InChIKey of 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is XXHGHMJZKZGAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-17(16-7-3-9-23-12-16)19-8-2-6-15(11-19)13-4-1-5-14(10-13)18(21)22/h1,4-5,10,15-16H,2-3,6-9,11-12H2,(H,21,22).
What are the key properties of 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid?
3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 333.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(thiane-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 166317762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).