3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

C22H26N4O3S — CID 95830904

IUPAC3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCC[C@H]1Cc1c(C(=O)NCc2nonc2C)sc2ccccc12
InChIInChI=1S/C22H26N4O3S/c1-14-19(25-29-24-14)13-23-22(28)21-18(17-9-5-6-10-20(17)30-21)12-16-8-4-3-7-11-26(16)15(2)27/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3,(H,23,28)/t16-/m0/s1
InChIKeyZTQYVOMNWHEVJP-INIZCTEOSA-N
MW426.54 g/mol
LogP3.86
Rot. Bonds5

About 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide

3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830904) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830904
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCC[C@H]1Cc1c(C(=O)NCc2nonc2C)sc2ccccc12
InChIInChI=1S/C22H26N4O3S/c1-14-19(25-29-24-14)13-23-22(28)21-18(17-9-5-6-10-20(17)30-21)12-16-8-4-3-7-11-26(16)15(2)27/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3,(H,23,28)/t16-/m0/s1
InChIKeyZTQYVOMNWHEVJP-INIZCTEOSA-N
XLogP3.86
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 56792644
3-(1-benzothien-3-yl)-1-methyl-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
CID 26225884
N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830464
N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830465
N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830670
N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95830671
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830894
3-[[(2R)-1-acetylazepan-2-yl]methyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830895
3-[[(2R)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 95830905
4-Methyl-N-{[(1R,4R)-4-{2-[(2-hydroxyethyl)carbamoyl]-1-benzothiophen-3-YL}cyclohexyl]methyl}-1,2,5-oxadiazole-3-carboxamide
CID 98126327
N-Methyl-N-[(4-methyl-1,2,5-oxadiazol-3-YL)methyl]-3-[(1R,4R)-4-(acetamidomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 98126411
N-[(4-Methyl-1,2,5-oxadiazol-3-YL)methyl]-3-[(1R,4R)-4-(acetamidomethyl)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 98126414

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 95830904) is 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CCCCC[C@H]1Cc1c(C(=O)NCc2nonc2C)sc2ccccc12.
What is the InChIKey of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZTQYVOMNWHEVJP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-19(25-29-24-14)13-23-22(28)21-18(17-9-5-6-10-20(17)30-21)12-16-8-4-3-7-11-26(16)15(2)27/h5-6,9-10,16H,3-4,7-8,11-13H2,1-2H3,(H,23,28)/t16-/m0/s1.
What are the key properties of 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-acetylazepan-2-yl]methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).