3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C22H23ClN4O2 — CID 50827764

IUPAC3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nc(-c2ccc(N3CCCCCC3)cc2)no1
InChIInChI=1S/C22H23ClN4O2/c23-19-8-4-3-7-17(19)15-24-21(28)22-25-20(26-29-22)16-9-11-18(12-10-16)27-13-5-1-2-6-14-27/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,28)
InChIKeyOGMIPGAPFIFZMN-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.70
Rot. Bonds5

About 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50827764) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50827764
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nc(-c2ccc(N3CCCCCC3)cc2)no1
InChIInChI=1S/C22H23ClN4O2/c23-19-8-4-3-7-17(19)15-24-21(28)22-25-20(26-29-22)16-9-11-18(12-10-16)27-13-5-1-2-6-14-27/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,28)
InChIKeyOGMIPGAPFIFZMN-UHFFFAOYSA-N
XLogP4.70
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(azepan-1-yl)phenyl]-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827856
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031
N-(pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827823
N-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828059
N-propyl-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827969
3-[4-(azepan-1-yl)phenyl]-N-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 50828022
N-[(2-chlorophenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521078
N-[(2-ethoxyphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 50827806
N-butan-2-yl-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827865
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110648111
3-[4-(azepan-1-yl)phenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 95057371
N-[(2-methoxyphenyl)methyl]-3-[3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50832232

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 50827764) is 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccccc1Cl)c1nc(-c2ccc(N3CCCCCC3)cc2)no1.
What is the InChIKey of 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OGMIPGAPFIFZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-19-8-4-3-7-17(19)15-24-21(28)22-25-20(26-29-22)16-9-11-18(12-10-16)27-13-5-1-2-6-14-27/h3-4,7-12H,1-2,5-6,13-15H2,(H,24,28).
What are the key properties of 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)phenyl]-N-[(2-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50827764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).