N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide

C22H18ClN3O3 — CID 9102306

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)oc2ccccc12
InChIInChI=1S/C22H18ClN3O3/c1-13-15-6-3-5-9-18(15)28-20(13)22(27)26(14-10-11-14)12-19-24-25-21(29-19)16-7-2-4-8-17(16)23/h2-9,14H,10-12H2,1H3
InChIKeyWIENDVXDTZNGPM-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.25
Rot. Bonds5

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 9102306) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide
PubChem CID9102306
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)oc2ccccc12
InChIInChI=1S/C22H18ClN3O3/c1-13-15-6-3-5-9-18(15)28-20(13)22(27)26(14-10-11-14)12-19-24-25-21(29-19)16-7-2-4-8-17(16)23/h2-9,14H,10-12H2,1H3
InChIKeyWIENDVXDTZNGPM-UHFFFAOYSA-N
XLogP5.25
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide (CID 9102306) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)oc2ccccc12.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WIENDVXDTZNGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-13-15-6-3-5-9-18(15)28-20(13)22(27)26(14-10-11-14)12-19-24-25-21(29-19)16-7-2-4-8-17(16)23/h2-9,14H,10-12H2,1H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9102306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).