5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

C15H23NO2S — CID 103498227

IUPAC5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC(C(C)C)CC1
InChIInChI=1S/C15H23NO2S/c1-10(2)12-4-6-16(7-5-12)9-13-8-14(15(17)18)19-11(13)3/h8,10,12H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyXYNUMDNTOUTABF-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.62
Rot. Bonds4

About 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 103498227) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID103498227
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1CCC(C(C)C)CC1
InChIInChI=1S/C15H23NO2S/c1-10(2)12-4-6-16(7-5-12)9-13-8-14(15(17)18)19-11(13)3/h8,10,12H,4-7,9H2,1-3H3,(H,17,18)
InChIKeyXYNUMDNTOUTABF-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]thiophene-2-carboxylic acid
CID 80727591
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 82691707
5-methyl-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 104511152
4-[(3,5-dioxopiperazin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728234
4-[[2-(2-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylthiophene-2-carboxylic acid
CID 112748721
5-methyl-4-[[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 146135053
5-methyl-4-[[4-(oxan-2-ylmethoxy)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 136550700
N-[[5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 103503337
4-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730394
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727249

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 103498227) is 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1CCC(C(C)C)CC1.
What is the InChIKey of 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XYNUMDNTOUTABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10(2)12-4-6-16(7-5-12)9-13-8-14(15(17)18)19-11(13)3/h8,10,12H,4-7,9H2,1-3H3,(H,17,18).
What are the key properties of 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 281.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103498227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).