3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C15H18N2O2S — CID 61403458

IUPAC3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESNC1CCCN(Cc2c(C(=O)O)sc3ccccc23)C1
InChIInChI=1S/C15H18N2O2S/c16-10-4-3-7-17(8-10)9-12-11-5-1-2-6-13(11)20-14(12)15(18)19/h1-2,5-6,10H,3-4,7-9,16H2,(H,18,19)
InChIKeyUWRRMJLCVSOESO-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.52
Rot. Bonds3

About 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 61403458) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID61403458
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESNC1CCCN(Cc2c(C(=O)O)sc3ccccc23)C1
InChIInChI=1S/C15H18N2O2S/c16-10-4-3-7-17(8-10)9-12-11-5-1-2-6-13(11)20-14(12)15(18)19/h1-2,5-6,10H,3-4,7-9,16H2,(H,18,19)
InChIKeyUWRRMJLCVSOESO-UHFFFAOYSA-N
XLogP2.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
3-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]piperidin-3-yl]propanamide
CID 95711145
1-[(3-aminopiperidin-1-yl)methyl]naphthalen-2-ol
CID 61297189
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 63003959
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
2-[[(3R)-3-aminopiperidin-1-yl]methyl]phenol
CID 24904442
3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63578019
3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 64520978
3-(morpholin-4-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63570479
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 61403458) is 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is NC1CCCN(Cc2c(C(=O)O)sc3ccccc23)C1.
What is the InChIKey of 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is UWRRMJLCVSOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c16-10-4-3-7-17(8-10)9-12-11-5-1-2-6-13(11)20-14(12)15(18)19/h1-2,5-6,10H,3-4,7-9,16H2,(H,18,19).
What are the key properties of 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 61403458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).