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

C22H26N4O3S — CID 110260140

IUPAC3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCCC1Cc1c(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)
InChIKeyZTQYVOMNWHEVJP-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.86
Rot. Bonds5

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

3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110260140) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110260140
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CCCCCC1Cc1c(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)
InChIKeyZTQYVOMNWHEVJP-UHFFFAOYSA-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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 110260140) is 3-[(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-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CCCCCC1Cc1c(C(=O)NCc2nonc2C)sc2ccccc12.
What is the InChIKey of 3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZTQYVOMNWHEVJP-UHFFFAOYSA-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).
What are the key properties of 3-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[(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-[(1-acetylazepan-2-yl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110260140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).