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

C20H22N4O5S — CID 16764750

IUPACN-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3cccs3)no2)cc1OCC
InChIInChI=1S/C20H22N4O5S/c1-3-27-14-8-7-13(12-15(14)28-4-2)18(25)21-9-10-22-19(26)20-23-17(24-29-20)16-6-5-11-30-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyNGQDSILDPNNYLA-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.76
Rot. Bonds10

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

N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 16764750) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID16764750
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3cccs3)no2)cc1OCC
InChIInChI=1S/C20H22N4O5S/c1-3-27-14-8-7-13(12-15(14)28-4-2)18(25)21-9-10-22-19(26)20-23-17(24-29-20)16-6-5-11-30-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyNGQDSILDPNNYLA-UHFFFAOYSA-N
XLogP2.76
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083296
N-[2-[(2-methoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083291
N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083319
N-(2-hydroxyethyl)-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 29127652
N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 17083307
3-cyclohexyl-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083421
N-[(5-chloro-2-methoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 19589384
3-ethoxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 39045573
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-[(4-iodopyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084961
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765617
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084890

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 16764750) is N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide is CCOc1ccc(C(=O)NCCNC(=O)c2nc(-c3cccs3)no2)cc1OCC.
What is the InChIKey of N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NGQDSILDPNNYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-3-27-14-8-7-13(12-15(14)28-4-2)18(25)21-9-10-22-19(26)20-23-17(24-29-20)16-6-5-11-30-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide?
N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 16764750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).