5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid

C14H23N3O2S — CID 63377774

IUPAC5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCN(C)CCN1CCN(Cc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C14H23N3O2S/c1-15(2)5-6-16-7-9-17(10-8-16)11-12-3-4-13(20-12)14(18)19/h3-4H,5-11H2,1-2H3,(H,18,19)
InChIKeyXWZULVYXDNUYGH-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.13
Rot. Bonds6

About 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 63377774) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID63377774
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCN(C)CCN1CCN(Cc2ccc(C(=O)O)s2)CC1
InChIInChI=1S/C14H23N3O2S/c1-15(2)5-6-16-7-9-17(10-8-16)11-12-3-4-13(20-12)14(18)19/h3-4H,5-11H2,1-2H3,(H,18,19)
InChIKeyXWZULVYXDNUYGH-UHFFFAOYSA-N
XLogP1.13
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid (CID 63377774) is 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid is CN(C)CCN1CCN(Cc2ccc(C(=O)O)s2)CC1.
What is the InChIKey of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is XWZULVYXDNUYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-15(2)5-6-16-7-9-17(10-8-16)11-12-3-4-13(20-12)14(18)19/h3-4H,5-11H2,1-2H3,(H,18,19).
What are the key properties of 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 297.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).