3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid

C25H30N2O2S — CID 56976032

IUPAC3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2sc(C(=O)O)c(CNCCC3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C25H30N2O2S/c1-18-7-8-23-21(15-18)22(24(30-23)25(28)29)16-26-12-9-19-10-13-27(14-11-19)17-20-5-3-2-4-6-20/h2-8,15,19,26H,9-14,16-17H2,1H3,(H,28,29)
InChIKeyYOGZBTFHELSWTK-UHFFFAOYSA-N
MW422.59 g/mol
LogP5.30
Rot. Bonds8

About 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid

3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 56976032) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID56976032
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1ccc2sc(C(=O)O)c(CNCCC3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C25H30N2O2S/c1-18-7-8-23-21(15-18)22(24(30-23)25(28)29)16-26-12-9-19-10-13-27(14-11-19)17-20-5-3-2-4-6-20/h2-8,15,19,26H,9-14,16-17H2,1H3,(H,28,29)
InChIKeyYOGZBTFHELSWTK-UHFFFAOYSA-N
XLogP5.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058
3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
CID 10298554
3-[(2-cyclopropylethylamino)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
CID 103255089
3-[[2-(oxolan-2-yl)ethylamino]methyl]-1-benzothiophene-2-carboxylic acid
CID 103242475
3-[(3,3-dimethylbutylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103266777
N-(1-benzylpiperidin-4-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865560
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-methyl-4-phenyl-1,3-thiazole-2-carboxamide
CID 139624970
2-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-3-one
CID 22068236
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
2-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68846400

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid (CID 56976032) is 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid is Cc1ccc2sc(C(=O)O)c(CNCCC3CCN(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is YOGZBTFHELSWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-18-7-8-23-21(15-18)22(24(30-23)25(28)29)16-26-12-9-19-10-13-27(14-11-19)17-20-5-3-2-4-6-20/h2-8,15,19,26H,9-14,16-17H2,1H3,(H,28,29).
What are the key properties of 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid?
3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 422.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-benzylpiperidin-4-yl)ethylamino]methyl]-5-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 56976032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).