3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide

C19H26N2O2S — CID 124966955

IUPAC3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CCO)C(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1
InChIInChI=1S/C19H26N2O2S/c1-21(11-12-22)19(23)18-16(13-14-7-3-2-6-10-20-14)15-8-4-5-9-17(15)24-18/h4-5,8-9,14,20,22H,2-3,6-7,10-13H2,1H3/t14-/m1/s1
InChIKeyIPIULMMZKFJEML-CQSZACIVSA-N
MW346.50 g/mol
LogP3.04
Rot. Bonds5

About 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide

3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 124966955) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID124966955
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CCO)C(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1
InChIInChI=1S/C19H26N2O2S/c1-21(11-12-22)19(23)18-16(13-14-7-3-2-6-10-20-14)15-8-4-5-9-17(15)24-18/h4-5,8-9,14,20,22H,2-3,6-7,10-13H2,1H3/t14-/m1/s1
InChIKeyIPIULMMZKFJEML-CQSZACIVSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 66509698
3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110085503
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine
CID 116987263
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830557
3-benzyl-1-methyl-1-(2-piperidin-2-ylethyl)urea
CID 107653392
3-[[1-(dimethylsulfamoyl)piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 110259969
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
N-methyl-2-phenyl-N-(2-piperidin-2-ylethyl)acetamide
CID 43187176
3-amino-N-methyl-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 112666873
N-methyl-2-methylsulfanyl-N-(piperidin-2-ylmethyl)benzamide
CID 106627337

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 124966955) is 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide is CN(CCO)C(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1.
What is the InChIKey of 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is IPIULMMZKFJEML-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-21(11-12-22)19(23)18-16(13-14-7-3-2-6-10-20-14)15-8-4-5-9-17(15)24-18/h4-5,8-9,14,20,22H,2-3,6-7,10-13H2,1H3/t14-/m1/s1.
What are the key properties of 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide?
3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124966955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).