N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

C21H22N4O4 — CID 75394998

IUPACN-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2noc(C3CC3)n2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O4/c1-12-9-16(20(26)22-11-19-23-21(29-24-19)14-3-4-14)13(2)25(12)15-5-6-17-18(10-15)28-8-7-27-17/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H,22,26)
InChIKeyIIYGYLKWAZGRIK-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.06
Rot. Bonds5

About N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide

N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 75394998) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID75394998
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2noc(C3CC3)n2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O4/c1-12-9-16(20(26)22-11-19-23-21(29-24-19)14-3-4-14)13(2)25(12)15-5-6-17-18(10-15)28-8-7-27-17/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H,22,26)
InChIKeyIIYGYLKWAZGRIK-UHFFFAOYSA-N
XLogP3.06
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide (CID 75394998) is N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2noc(C3CC3)n2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is IIYGYLKWAZGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12-9-16(20(26)22-11-19-23-21(29-24-19)14-3-4-14)13(2)25(12)15-5-6-17-18(10-15)28-8-7-27-17/h5-6,9-10,14H,3-4,7-8,11H2,1-2H3,(H,22,26).
What are the key properties of N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 75394998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).