1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea

C17H15ClN4O3S — CID 52906586

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1nnc(-c2cccc(SC)c2)o1
InChIInChI=1S/C17H15ClN4O3S/c1-24-14-7-6-11(18)9-13(14)19-16(23)20-17-22-21-15(25-17)10-4-3-5-12(8-10)26-2/h3-9H,1-2H3,(H2,19,20,22,23)
InChIKeyRKNWGCTZLNIAKJ-UHFFFAOYSA-N
MW390.85 g/mol
LogP4.76
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea

1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea (PubChem CID 52906586) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea
PubChem CID52906586
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1nnc(-c2cccc(SC)c2)o1
InChIInChI=1S/C17H15ClN4O3S/c1-24-14-7-6-11(18)9-13(14)19-16(23)20-17-22-21-15(25-17)10-4-3-5-12(8-10)26-2/h3-9H,1-2H3,(H2,19,20,22,23)
InChIKeyRKNWGCTZLNIAKJ-UHFFFAOYSA-N
XLogP4.76
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dimethoxy-N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577972
N-(5-chloro-2-methoxyphenyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391442
5-chloro-2-methoxy-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977382
N-(5-chloro-2-methoxyphenyl)-5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392529
3-chloro-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655642
N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2,2-diphenylacetamide
CID 7295032
N-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 16854449
2,4-difluoro-N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977353
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2,6-dimethoxybenzamide
CID 5185834
N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 43977317
1-(2-methoxy-5-methylphenyl)-3-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50829918
2-(4-ethoxyphenoxy)-N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977425

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea (CID 52906586) is 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea is COc1ccc(Cl)cc1NC(=O)Nc1nnc(-c2cccc(SC)c2)o1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea?
The InChIKey is RKNWGCTZLNIAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c1-24-14-7-6-11(18)9-13(14)19-16(23)20-17-22-21-15(25-17)10-4-3-5-12(8-10)26-2/h3-9H,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea has a molecular weight of 390.85 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]urea is sourced from PubChem (CID 52906586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).