3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole

C21H17N3O2S — CID 53035987

IUPAC3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(-c3ccc(-c4csc(C5CC5)n4)cc3)no2)c1
InChIInChI=1S/C21H17N3O2S/c1-25-17-4-2-3-16(11-17)20-23-19(24-26-20)14-7-5-13(6-8-14)18-12-27-21(22-18)15-9-10-15/h2-8,11-12,15H,9-10H2,1H3
InChIKeySGKJQANSHYXIHD-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.41
Rot. Bonds5

About 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole

3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 53035987) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID53035987
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2nc(-c3ccc(-c4csc(C5CC5)n4)cc3)no2)c1
InChIInChI=1S/C21H17N3O2S/c1-25-17-4-2-3-16(11-17)20-23-19(24-26-20)14-7-5-13(6-8-14)18-12-27-21(22-18)15-9-10-15/h2-8,11-12,15H,9-10H2,1H3
InChIKeySGKJQANSHYXIHD-UHFFFAOYSA-N
XLogP5.41
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole (CID 53035987) is 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2nc(-c3ccc(-c4csc(C5CC5)n4)cc3)no2)c1.
What is the InChIKey of 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is SGKJQANSHYXIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-25-17-4-2-3-16(11-17)20-23-19(24-26-20)14-7-5-13(6-8-14)18-12-27-21(22-18)15-9-10-15/h2-8,11-12,15H,9-10H2,1H3.
What are the key properties of 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole?
3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 375.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-5-(3-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53035987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).