3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C14H22N2O2S — CID 63640940

IUPAC3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCC(C)CN1CCN(Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C14H22N2O2S/c1-11(2)9-15-4-6-16(7-5-15)10-12-3-8-19-13(12)14(17)18/h3,8,11H,4-7,9-10H2,1-2H3,(H,17,18)
InChIKeyJQWVNOSXFRYFMD-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.22
Rot. Bonds5

About 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid

3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 63640940) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID63640940
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCC(C)CN1CCN(Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C14H22N2O2S/c1-11(2)9-15-4-6-16(7-5-15)10-12-3-8-19-13(12)14(17)18/h3,8,11H,4-7,9-10H2,1-2H3,(H,17,18)
InChIKeyJQWVNOSXFRYFMD-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091
3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639899
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639065
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-[(4-ethylpiperazin-1-yl)methyl]thiophene-2-carbohydrazide
CID 63641063
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)thiophene-2-carboxylic acid
CID 79935757
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
CID 14910436
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 63640940) is 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is CC(C)CN1CCN(Cc2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is JQWVNOSXFRYFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11(2)9-15-4-6-16(7-5-15)10-12-3-8-19-13(12)14(17)18/h3,8,11H,4-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63640940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).