N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide

C25H31N3O2S — CID 95839978

IUPACN-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCN(CCO)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1ccccn1
InChIInChI=1S/C25H31N3O2S/c1-27(15-16-29)25(30)24-22(21-11-4-5-12-23(21)31-24)17-20-10-3-2-8-14-28(20)18-19-9-6-7-13-26-19/h4-7,9,11-13,20,29H,2-3,8,10,14-18H2,1H3/t20-/m0/s1
InChIKeyOSOQZKJPDYZEHP-FQEVSTJZSA-N
MW437.61 g/mol
LogP4.35
Rot. Bonds7

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

N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95839978) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95839978
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCN(CCO)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1ccccn1
InChIInChI=1S/C25H31N3O2S/c1-27(15-16-29)25(30)24-22(21-11-4-5-12-23(21)31-24)17-20-10-3-2-8-14-28(20)18-19-9-6-7-13-26-19/h4-7,9,11-13,20,29H,2-3,8,10,14-18H2,1H3/t20-/m0/s1
InChIKeyOSOQZKJPDYZEHP-FQEVSTJZSA-N
XLogP4.35
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 124966955
[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 110260073
[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]methanol
CID 94336697
N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830557
3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 95830643
N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
3-[[1-(dimethylsulfamoyl)piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 110259969
3-[[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830393
3-[[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830392
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95839978) is N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide is CN(CCO)C(=O)c1sc2ccccc2c1C[C@@H]1CCCCCN1Cc1ccccn1.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OSOQZKJPDYZEHP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-27(15-16-29)25(30)24-22(21-11-4-5-12-23(21)31-24)17-20-10-3-2-8-14-28(20)18-19-9-6-7-13-26-19/h4-7,9,11-13,20,29H,2-3,8,10,14-18H2,1H3/t20-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95839978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).