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

C21H21ClFN5O3 — CID 50818895

IUPAC3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C21H21ClFN5O3/c1-13-3-6-15(22)11-17(13)25-21(30)28(2)10-9-18-26-20(31-27-18)19(29)24-12-14-4-7-16(23)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyAWAJDMSLRXMRIX-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.81
Rot. Bonds7

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

3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50818895) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50818895
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C21H21ClFN5O3/c1-13-3-6-15(22)11-17(13)25-21(30)28(2)10-9-18-26-20(31-27-18)19(29)24-12-14-4-7-16(23)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyAWAJDMSLRXMRIX-UHFFFAOYSA-N
XLogP3.81
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dichlorophenyl)-N'-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)urea
CID 2810028
N-(3-chloro-2-methylphenyl)-4-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 16031510
N'-(4-fluorophenyl)-N-methyl-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
CID 6461872
1-(4-Fluorophenyl)-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 2996952
N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521086
1-(4-chlorophenyl)-3-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]urea
CID 25338632
1-[(3S,5S)-5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(2,4-difluorophenyl)urea
CID 28960776
N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-pyrimidin-5-yl-1,2,4-oxadiazole-5-carboxamide
CID 44448519
N-(2-chloro-6-fluorophenyl)-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazine-1-carboxamide
CID 133081723
2-(3-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)-2-oxopyridin-1(2H)-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 30849431
2-(3-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)-4,6-dimethyl-2-oxopyridin-1(2H)-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 42585131
N-(3-chlorophenyl)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 53039513

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 50818895) is 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc(Cl)cc1NC(=O)N(C)CCc1noc(C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is AWAJDMSLRXMRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-13-3-6-15(22)11-17(13)25-21(30)28(2)10-9-18-26-20(31-27-18)19(29)24-12-14-4-7-16(23)8-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-2-methylphenyl)carbamoyl-methylamino]ethyl]-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50818895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).