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

C19H20N4O3S — CID 95812890

IUPAC3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CC[C@H](c2c(C(=O)NCc3noc(C)n3)sc3ccccc23)C1
InChIInChI=1S/C19H20N4O3S/c1-11-21-16(22-26-11)9-20-19(25)18-17(13-7-8-23(10-13)12(2)24)14-5-3-4-6-15(14)27-18/h3-6,13H,7-10H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKeyMMEGPRKHHZEXNB-ZDUSSCGKSA-N
MW384.46 g/mol
LogP2.86
Rot. Bonds4

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

3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95812890) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID95812890
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCC(=O)N1CC[C@H](c2c(C(=O)NCc3noc(C)n3)sc3ccccc23)C1
InChIInChI=1S/C19H20N4O3S/c1-11-21-16(22-26-11)9-20-19(25)18-17(13-7-8-23(10-13)12(2)24)14-5-3-4-6-15(14)27-18/h3-6,13H,7-10H2,1-2H3,(H,20,25)/t13-/m0/s1
InChIKeyMMEGPRKHHZEXNB-ZDUSSCGKSA-N
XLogP2.86
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-acetylpyrrolidin-3-yl]-N-(1-ethyl-2-methylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 95812883
3-(4-acetylmorpholin-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 110251209
3-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110251137
3-[(3R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 124985834
N-(2-hydroxyethyl)-3-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812472
3-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089087
2-(2-hydroxyphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 113238378
3-[1-[3-(2-fluorophenyl)propanoyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 110089083
2-methyl-N-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-benzothiophene-3-carboxamide
CID 155502417
N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812566
3-[(3R)-1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95812712
3-[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 124941306

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide (CID 95812890) is 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is CC(=O)N1CC[C@H](c2c(C(=O)NCc3noc(C)n3)sc3ccccc23)C1.
What is the InChIKey of 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MMEGPRKHHZEXNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-11-21-16(22-26-11)9-20-19(25)18-17(13-7-8-23(10-13)12(2)24)14-5-3-4-6-15(14)27-18/h3-6,13H,7-10H2,1-2H3,(H,20,25)/t13-/m0/s1.
What are the key properties of 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide?
3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-acetylpyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).