N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide

C20H22N4O3S — CID 17083296

IUPACN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NCCNC(=O)c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C20H22N4O3S/c1-20(2,3)14-8-6-13(7-9-14)17(25)21-10-11-22-18(26)19-23-16(24-27-19)15-5-4-12-28-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyRMZASYLQAPPUIF-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.26
Rot. Bonds6

About N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide

N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083296) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083296
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NCCNC(=O)c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C20H22N4O3S/c1-20(2,3)14-8-6-13(7-9-14)17(25)21-10-11-22-18(26)19-23-16(24-27-19)15-5-4-12-28-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyRMZASYLQAPPUIF-UHFFFAOYSA-N
XLogP3.26
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 29127652
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 16764750
N-[2-[(2-methoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083291
N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083307
4-tert-butyl-N-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]benzamide
CID 24590870
4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 51064599
N-[(2-methylpyrazol-3-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 19586659
4-tert-butyl-N-[(1S)-3-methyl-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butyl]benzamide
CID 52904711
4-(4-tert-butylphenyl)-4-oxo-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butanamide
CID 110310634
N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083319
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083549

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 17083296) is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2nc(-c3cccs3)no2)cc1.
What is the InChIKey of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RMZASYLQAPPUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2,3)14-8-6-13(7-9-14)17(25)21-10-11-22-18(26)19-23-16(24-27-19)15-5-4-12-28-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).