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

C23H25ClN4O4 — CID 17083549

IUPACN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H25ClN4O4/c1-23(2,3)15-7-5-14(6-8-15)20(29)25-11-12-26-21(30)22-27-19(28-32-22)17-13-16(24)9-10-18(17)31-4/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyOBGQWNRZQAVXHG-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.86
Rot. Bonds7

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

N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083549) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083549
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC NameN-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C23H25ClN4O4/c1-23(2,3)15-7-5-14(6-8-15)20(29)25-11-12-26-21(30)22-27-19(28-32-22)17-13-16(24)9-10-18(17)31-4/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyOBGQWNRZQAVXHG-UHFFFAOYSA-N
XLogP3.86
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083534
N-[2-[(2-chlorobenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083533
3-(5-chloro-2-methoxyphenyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765835
3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083555
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083580
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-3-(2-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17084276
3-(5-chloro-2-methoxyphenyl)-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083570
1-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 19332731
3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083589
3-(1,3-benzodioxol-5-yl)-N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083347
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083296

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide (CID 17083549) is N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is COc1ccc(Cl)cc1-c1noc(C(=O)NCCNC(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OBGQWNRZQAVXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-23(2,3)15-7-5-14(6-8-15)20(29)25-11-12-26-21(30)22-27-19(28-32-22)17-13-16(24)9-10-18(17)31-4/h5-10,13H,11-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 456.93 g/mol, XLogP of 3.86, 7 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-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).