N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H20ClN5O3 — CID 50818782

IUPACN-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O3/c1-26(20(28)23-16-9-7-15(21)8-10-16)12-11-17-24-19(29-25-17)18(27)22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)
InChIKeyBSORGIJQVQRLRC-UHFFFAOYSA-N
MW413.87 g/mol
LogP3.36
Rot. Bonds7

About N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide

N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50818782) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50818782
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC NameN-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O3/c1-26(20(28)23-16-9-7-15(21)8-10-16)12-11-17-24-19(29-25-17)18(27)22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28)
InChIKeyBSORGIJQVQRLRC-UHFFFAOYSA-N
XLogP3.36
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 50818782) is N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is BSORGIJQVQRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-26(20(28)23-16-9-7-15(21)8-10-16)12-11-17-24-19(29-25-17)18(27)22-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 413.87 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50818782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).