4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid

C14H23NO3S — CID 83145290

IUPAC4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC2CCSCC2)CC1
InChIInChI=1S/C14H23NO3S/c1-14(13(17)18)4-6-15(7-5-14)12(16)10-11-2-8-19-9-3-11/h11H,2-10H2,1H3,(H,17,18)
InChIKeyTWQHMANHHNQEDB-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.23
Rot. Bonds3

About 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid

4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid (PubChem CID 83145290) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid
PubChem CID83145290
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CC2CCSCC2)CC1
InChIInChI=1S/C14H23NO3S/c1-14(13(17)18)4-6-15(7-5-14)12(16)10-11-2-8-19-9-3-11/h11H,2-10H2,1H3,(H,17,18)
InChIKeyTWQHMANHHNQEDB-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cycloheptylacetyl)-4-methylpiperidine-4-carboxylic acid
CID 115924013
1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
1-[2-(cyclopropylmethylamino)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123918
4-[2-(thian-4-yl)acetyl]piperazine-1-carbaldehyde
CID 110850174
1-(4-acetyl-4-methylpiperidin-1-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 168882694
4-methyl-1-[2-(methylamino)acetyl]piperidine-4-carboxylic acid
CID 63123860
1-(2-methoxyacetyl)-4-methylpiperidine-4-carboxylic acid
CID 63123330
2-cyclopentyl-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706726
4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 63123798
2-ethyl-1-[2-(thian-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 83145192
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 83145896
4-methyl-1-pentanoylpiperidine-4-carboxylic acid
CID 63123206

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid (CID 83145290) is 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CC2CCSCC2)CC1.
What is the InChIKey of 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is TWQHMANHHNQEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-14(13(17)18)4-6-15(7-5-14)12(16)10-11-2-8-19-9-3-11/h11H,2-10H2,1H3,(H,17,18).
What are the key properties of 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid?
4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 285.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 83145290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).