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

C20H19ClFN5O3 — CID 50818853

IUPACN-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN5O3/c1-27(20(29)24-14-7-8-16(22)15(21)11-14)10-9-17-25-19(30-26-17)18(28)23-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyXZGWZUJFEGGPEZ-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.50
Rot. Bonds7

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

N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50818853) has the molecular formula C20H19ClFN5O3 and a molecular weight of 431.86 g/mol. Its IUPAC name is N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50818853
Molecular FormulaC20H19ClFN5O3
Molecular Weight431.86 g/mol
Exact Mass431.12
IUPAC NameN-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFN5O3/c1-27(20(29)24-14-7-8-16(22)15(21)11-14)10-9-17-25-19(30-26-17)18(28)23-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyXZGWZUJFEGGPEZ-UHFFFAOYSA-N
XLogP3.50
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3237661
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CID 25338632
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 50818853) is N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is CN(CCc1noc(C(=O)NCc2ccccc2)n1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XZGWZUJFEGGPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O3/c1-27(20(29)24-14-7-8-16(22)15(21)11-14)10-9-17-25-19(30-26-17)18(28)23-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
N-benzyl-3-[2-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 431.86 g/mol, XLogP of 3.50, 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-[(3-chloro-4-fluorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50818853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).