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

C19H27N5O4S — CID 53205331

IUPACN-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2noc(C(=O)NCCN3CCCCCC3)n2)cc1
InChIInChI=1S/C19H27N5O4S/c1-23(2)29(26,27)16-9-7-15(8-10-16)17-21-19(28-22-17)18(25)20-11-14-24-12-5-3-4-6-13-24/h7-10H,3-6,11-14H2,1-2H3,(H,20,25)
InChIKeyXMWXDLUAUXVNTF-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.59
Rot. Bonds7

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

N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 53205331) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID53205331
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2noc(C(=O)NCCN3CCCCCC3)n2)cc1
InChIInChI=1S/C19H27N5O4S/c1-23(2)29(26,27)16-9-7-15(8-10-16)17-21-19(28-22-17)18(25)20-11-14-24-12-5-3-4-6-13-24/h7-10H,3-6,11-14H2,1-2H3,(H,20,25)
InChIKeyXMWXDLUAUXVNTF-UHFFFAOYSA-N
XLogP1.59
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-N-(2-piperidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 42581866
3-[2-(4-methylphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133810
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133965
N-(2-methoxyethyl)-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50828031
3-[2-(4-fluorophenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133906
N-propyl-3-(4-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827969
N-[2-(dimethylamino)ethyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205247
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53205292
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 6625714
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827958
N-[2-(azepan-1-yl)ethyl]-3-(3,5-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 53104966
N-cyclopropyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 53010217

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 53205331) is N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is CN(C)S(=O)(=O)c1ccc(-c2noc(C(=O)NCCN3CCCCCC3)n2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XMWXDLUAUXVNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-23(2)29(26,27)16-9-7-15(8-10-16)17-21-19(28-22-17)18(25)20-11-14-24-12-5-3-4-6-13-24/h7-10H,3-6,11-14H2,1-2H3,(H,20,25).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-[4-(dimethylsulfamoyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 53205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).