N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C22H26N4O4S — CID 95830670

IUPACN-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1nonc1C
InChIInChI=1S/C22H26N4O4S/c1-14-19(25-30-24-14)22(28)26-11-6-5-7-15(26)13-17-16-8-3-4-9-18(16)31-20(17)21(27)23-10-12-29-2/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyHDHAGRVKJUMJPG-OAHLLOKOSA-N
MW442.54 g/mol
LogP3.21
Rot. Bonds7

About N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830670) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830670
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1nonc1C
InChIInChI=1S/C22H26N4O4S/c1-14-19(25-30-24-14)22(28)26-11-6-5-7-15(26)13-17-16-8-3-4-9-18(16)31-20(17)21(27)23-10-12-29-2/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyHDHAGRVKJUMJPG-OAHLLOKOSA-N
XLogP3.21
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830670) is N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1nonc1C.
What is the InChIKey of N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HDHAGRVKJUMJPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-14-19(25-30-24-14)22(28)26-11-6-5-7-15(26)13-17-16-8-3-4-9-18(16)31-20(17)21(27)23-10-12-29-2/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[[(2R)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).