N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide

C27H32N2O2S — CID 132779433

IUPACN,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1sc2ccccc2c1CC1CCCCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C27H32N2O2S/c1-28(2)27(31)26-23(22-14-8-9-15-24(22)32-26)19-21-13-7-4-10-18-29(21)25(30)17-16-20-11-5-3-6-12-20/h3,5-6,8-9,11-12,14-15,21H,4,7,10,13,16-19H2,1-2H3
InChIKeyYUODWCXLFQEJSH-UHFFFAOYSA-N
MW448.63 g/mol
LogP5.55
Rot. Bonds6

About N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide

N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 132779433) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID132779433
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC NameN,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1sc2ccccc2c1CC1CCCCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C27H32N2O2S/c1-28(2)27(31)26-23(22-14-8-9-15-24(22)32-26)19-21-13-7-4-10-18-29(21)25(30)17-16-20-11-5-3-6-12-20/h3,5-6,8-9,11-12,14-15,21H,4,7,10,13,16-19H2,1-2H3
InChIKeyYUODWCXLFQEJSH-UHFFFAOYSA-N
XLogP5.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830557
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
3-[[(2R)-1-[4-(ethoxymethyl)benzoyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830568
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110260121
3-[[1-(dimethylsulfamoyl)piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 110259969
N-(2-methoxyethyl)-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259945
3-[[(2S)-1-(quinoline-5-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830658

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 132779433) is N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1sc2ccccc2c1CC1CCCCCN1C(=O)CCc1ccccc1.
What is the InChIKey of N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YUODWCXLFQEJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-28(2)27(31)26-23(22-14-8-9-15-24(22)32-26)19-21-13-7-4-10-18-29(21)25(30)17-16-20-11-5-3-6-12-20/h3,5-6,8-9,11-12,14-15,21H,4,7,10,13,16-19H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 448.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 132779433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).