3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C24H30N4O2S — CID 95830880

IUPAC3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2cc(C)[nH]n2)sc2ccccc12
InChIInChI=1S/C24H30N4O2S/c1-16-13-18(26-25-16)15-27(3)24(30)23-21(20-10-6-7-11-22(20)31-23)14-19-9-5-4-8-12-28(19)17(2)29/h6-7,10-11,13,19H,4-5,8-9,12,14-15H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyLESGYDJCTKYJCE-IBGZPJMESA-N
MW438.60 g/mol
LogP4.54
Rot. Bonds5

About 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830880) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830880
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2cc(C)[nH]n2)sc2ccccc12
InChIInChI=1S/C24H30N4O2S/c1-16-13-18(26-25-16)15-27(3)24(30)23-21(20-10-6-7-11-22(20)31-23)14-19-9-5-4-8-12-28(19)17(2)29/h6-7,10-11,13,19H,4-5,8-9,12,14-15H2,1-3H3,(H,25,26)/t19-/m0/s1
InChIKeyLESGYDJCTKYJCE-IBGZPJMESA-N
XLogP4.54
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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,N-dimethyl-3-[[(2S)-1-(4-methyl-1,3-thiazole-5-carbonyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830851
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
N,N-dimethyl-3-[[1-(3-phenylpropanoyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 132779433
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110260121
N,N-dimethyl-3-[[(2R)-1-pyrrolidin-1-ylsulfonylpiperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830557
3-[[(2S)-1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830410
3-[[1-(2-piperidin-1-ylpyridine-4-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259893
3-[[(2S)-1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830703
3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 124966955
N-methyl-3-[[(2S)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830381

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 95830880) is 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)N(C)Cc2cc(C)[nH]n2)sc2ccccc12.
What is the InChIKey of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LESGYDJCTKYJCE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-16-13-18(26-25-16)15-27(3)24(30)23-21(20-10-6-7-11-22(20)31-23)14-19-9-5-4-8-12-28(19)17(2)29/h6-7,10-11,13,19H,4-5,8-9,12,14-15H2,1-3H3,(H,25,26)/t19-/m0/s1.
What are the key properties of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).