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

C21H24N4O4S — CID 95830465

IUPACN-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1nonc1C
InChIInChI=1S/C21H24N4O4S/c1-13-18(24-29-23-13)21(27)25-10-5-6-14(25)12-16-15-7-3-4-8-17(15)30-19(16)20(26)22-9-11-28-2/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyQAJWDVTXMIDCIX-AWEZNQCLSA-N
MW428.51 g/mol
LogP2.82
Rot. Bonds7

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

N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 95830465) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID95830465
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1nonc1C
InChIInChI=1S/C21H24N4O4S/c1-13-18(24-29-23-13)21(27)25-10-5-6-14(25)12-16-15-7-3-4-8-17(15)30-19(16)20(26)22-9-11-28-2/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
InChIKeyQAJWDVTXMIDCIX-AWEZNQCLSA-N
XLogP2.82
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.82
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-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 95830465) is N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1C[C@@H]1CCCN1C(=O)c1nonc1C.
What is the InChIKey of N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QAJWDVTXMIDCIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-18(24-29-23-13)21(27)25-10-5-6-14(25)12-16-15-7-3-4-8-17(15)30-19(16)20(26)22-9-11-28-2/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1.
What are the key properties of N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?
N-(2-methoxyethyl)-3-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.82, 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-[[(2S)-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).