1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea

C21H18N4O4S — CID 53209928

IUPAC1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2cccc(-c3noc(-c4cccs4)n3)c2)c1
InChIInChI=1S/C21H18N4O4S/c1-27-15-8-9-17(28-2)16(12-15)23-21(26)22-14-6-3-5-13(11-14)19-24-20(29-25-19)18-7-4-10-30-18/h3-12H,1-2H3,(H2,22,23,26)
InChIKeyVKLMZXZTWWYWLV-UHFFFAOYSA-N
MW422.47 g/mol
LogP5.13
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea

1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea (PubChem CID 53209928) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
PubChem CID53209928
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
SMILESCOc1ccc(OC)c(NC(=O)Nc2cccc(-c3noc(-c4cccs4)n3)c2)c1
InChIInChI=1S/C21H18N4O4S/c1-27-15-8-9-17(28-2)16(12-15)23-21(26)22-14-6-3-5-13(11-14)19-24-20(29-25-19)18-7-4-10-30-18/h3-12H,1-2H3,(H2,22,23,26)
InChIKeyVKLMZXZTWWYWLV-UHFFFAOYSA-N
XLogP5.13
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea with MolForge

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Related Compounds

3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 42851489
(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 92746737
N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2-dimethylpropanamide
CID 20896103
1-(3-chloro-4-methoxyphenyl)-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777590
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(2,5-dimethoxyphenyl)benzamide
CID 50779005
(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 92746741
N-[3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxythiophene-2-carboxamide
CID 154859447
3,5-dimethoxy-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 46266946
1-(3,5-dimethoxyphenyl)-3-[2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90563892
N-(2,5-dimethoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758426
N-(2,5-dimethoxyphenyl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanamide
CID 78860894

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea (CID 53209928) is 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea is COc1ccc(OC)c(NC(=O)Nc2cccc(-c3noc(-c4cccs4)n3)c2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
The InChIKey is VKLMZXZTWWYWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-27-15-8-9-17(28-2)16(12-15)23-21(26)22-14-6-3-5-13(11-14)19-24-20(29-25-19)18-7-4-10-30-18/h3-12H,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea?
1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea has a molecular weight of 422.47 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]urea is sourced from PubChem (CID 53209928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).