5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide

C21H23N5O2S — CID 143160679

IUPAC5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2noc(CNC(=O)c3ccc(CC)s3)n2)cc1)N1CCCC1
InChIInChI=1S/C21H23N5O2S/c1-2-16-9-10-17(29-16)21(27)23-13-18-24-20(25-28-18)15-7-5-14(6-8-15)19(22)26-11-3-4-12-26/h5-10,22H,2-4,11-13H2,1H3,(H,23,27)/b22-19-
InChIKeyBSIQZAOKBGYZED-QOCHGBHMSA-N
MW409.52 g/mol
LogP3.71
Rot. Bonds6

About 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide

5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 143160679) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID143160679
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2noc(CNC(=O)c3ccc(CC)s3)n2)cc1)N1CCCC1
InChIInChI=1S/C21H23N5O2S/c1-2-16-9-10-17(29-16)21(27)23-13-18-24-20(25-28-18)15-7-5-14(6-8-15)19(22)26-11-3-4-12-26/h5-10,22H,2-4,11-13H2,1H3,(H,23,27)/b22-19-
InChIKeyBSIQZAOKBGYZED-QOCHGBHMSA-N
XLogP3.71
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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5-chloro-N-[[5-methyl-3-[4-(piperidine-1-carboximidoyl)phenyl]-2H-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
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5-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
CID 110322885
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
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5-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide (CID 143160679) is 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(-c2noc(CNC(=O)c3ccc(CC)s3)n2)cc1)N1CCCC1.
What is the InChIKey of 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BSIQZAOKBGYZED-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-2-16-9-10-17(29-16)21(27)23-13-18-24-20(25-28-18)15-7-5-14(6-8-15)19(22)26-11-3-4-12-26/h5-10,22H,2-4,11-13H2,1H3,(H,23,27)/b22-19-.
What are the key properties of 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide?
5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[[3-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 143160679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).