5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one

C25H21N3O3S — CID 139773867

IUPAC5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
SMILESCOc1ccc(Cn2oc(-c3cccc(C#Cc4nc(C5CCC5)cs4)c3)nc2=O)cc1
InChIInChI=1S/C25H21N3O3S/c1-30-21-11-8-18(9-12-21)15-28-25(29)27-24(31-28)20-7-2-4-17(14-20)10-13-23-26-22(16-32-23)19-5-3-6-19/h2,4,7-9,11-12,14,16,19H,3,5-6,15H2,1H3
InChIKeyOTIKSKLZZMVQBQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.68
Rot. Bonds5

About 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one

5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one (PubChem CID 139773867) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Name5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
PubChem CID139773867
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
SMILESCOc1ccc(Cn2oc(-c3cccc(C#Cc4nc(C5CCC5)cs4)c3)nc2=O)cc1
InChIInChI=1S/C25H21N3O3S/c1-30-21-11-8-18(9-12-21)15-28-25(29)27-24(31-28)20-7-2-4-17(14-20)10-13-23-26-22(16-32-23)19-5-3-6-19/h2,4,7-9,11-12,14,16,19H,3,5-6,15H2,1H3
InChIKeyOTIKSKLZZMVQBQ-UHFFFAOYSA-N
XLogP4.68
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]tetrazol-5-amine
CID 139774002
methyl 3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-5-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoate
CID 139773966
5-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-1,3-benzoxazole
CID 139773678
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-[(4-methoxyphenyl)methyl]tetrazole-5-carbonyl]anilino]acetate
CID 139773746
2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
CID 139773726
2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773659
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
2-[[4-[(3-oxo-5-phenyl-1,2,4-oxadiazol-2-yl)methyl]phenyl]methyl]-5-phenyl-1,2,4-oxadiazol-3-one
CID 166211993
2-[2-[3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]ethynyl]-4-propyl-1,3-thiazole
CID 139773591
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
5-chloro-N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773546
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-fluoro-6-methylsulfinyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773820

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one?
The IUPAC name of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one (CID 139773867) is 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one.
What is the SMILES notation for 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one?
The canonical SMILES for 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one is COc1ccc(Cn2oc(-c3cccc(C#Cc4nc(C5CCC5)cs4)c3)nc2=O)cc1.
What is the InChIKey of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one?
The InChIKey is OTIKSKLZZMVQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-30-21-11-8-18(9-12-21)15-28-25(29)27-24(31-28)20-7-2-4-17(14-20)10-13-23-26-22(16-32-23)19-5-3-6-19/h2,4,7-9,11-12,14,16,19H,3,5-6,15H2,1H3.
What are the key properties of 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one?
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one has a molecular weight of 443.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 139773867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).