3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide

C24H30N4O2S — CID 110260131

IUPAC3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCCC1Cc1c(C(=O)NCCn2ccc(C)n2)sc2ccccc12
InChIInChI=1S/C24H30N4O2S/c1-17-11-14-27(26-17)15-12-25-24(30)23-21(20-9-5-6-10-22(20)31-23)16-19-8-4-3-7-13-28(19)18(2)29/h5-6,9-11,14,19H,3-4,7-8,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyDNDDOJCTZCZBRI-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.17
Rot. Bonds6

About 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide

3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 110260131) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID110260131
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCCC1Cc1c(C(=O)NCCn2ccc(C)n2)sc2ccccc12
InChIInChI=1S/C24H30N4O2S/c1-17-11-14-27(26-17)15-12-25-24(30)23-21(20-9-5-6-10-22(20)31-23)16-19-8-4-3-7-13-28(19)18(2)29/h5-6,9-11,14,19H,3-4,7-8,12-13,15-16H2,1-2H3,(H,25,30)
InChIKeyDNDDOJCTZCZBRI-UHFFFAOYSA-N
XLogP4.17
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
N-(2-methoxyethyl)-3-[[1-(5-methylpyrazine-2-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259917
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830880
N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259928
3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110260121
3-chloro-N-[3-(3-methylpyrazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 19323905
N-(2-methoxyethyl)-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259945
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
3-[[(2S)-1-(2,6-dimethylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830461
3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 95830797
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 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 110260131) is 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CCCCCC1Cc1c(C(=O)NCCn2ccc(C)n2)sc2ccccc12.
What is the InChIKey of 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DNDDOJCTZCZBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17-11-14-27(26-17)15-12-25-24(30)23-21(20-9-5-6-10-22(20)31-23)16-19-8-4-3-7-13-28(19)18(2)29/h5-6,9-11,14,19H,3-4,7-8,12-13,15-16H2,1-2H3,(H,25,30).
What are the key properties of 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110260131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).