[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

C21H18N4O4S — CID 24669787

IUPAC[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOc1ccc(Nc2nc(COC(=O)c3ccc(-c4nc(C)no4)cc3)cs2)cc1
InChIInChI=1S/C21H18N4O4S/c1-13-22-19(29-25-13)14-3-5-15(6-4-14)20(26)28-11-17-12-30-21(24-17)23-16-7-9-18(27-2)10-8-16/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyVDQSCOTZODOUEP-UHFFFAOYSA-N
MW422.47 g/mol
LogP4.61
Rot. Bonds7

About [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate

[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 24669787) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID24669787
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOc1ccc(Nc2nc(COC(=O)c3ccc(-c4nc(C)no4)cc3)cs2)cc1
InChIInChI=1S/C21H18N4O4S/c1-13-22-19(29-25-13)14-3-5-15(6-4-14)20(26)28-11-17-12-30-21(24-17)23-16-7-9-18(27-2)10-8-16/h3-10,12H,11H2,1-2H3,(H,23,24)
InChIKeyVDQSCOTZODOUEP-UHFFFAOYSA-N
XLogP4.61
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate with MolForge

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Related Compounds

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(2-methylpropoxy)benzoate
CID 7175653
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-(hydroxymethyl)benzoate
CID 7990685
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7378421
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7966447
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 8874317
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,6-dimethoxybenzoate
CID 7666567
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 7662860
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9220938
(7-methoxynaphthalen-2-yl) 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 134047035
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methylanilino)-1,3-thiazole-4-carboxylate
CID 3554238
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 55530941

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate (CID 24669787) is [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is COc1ccc(Nc2nc(COC(=O)c3ccc(-c4nc(C)no4)cc3)cs2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is VDQSCOTZODOUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-22-19(29-25-13)14-3-5-15(6-4-14)20(26)28-11-17-12-30-21(24-17)23-16-7-9-18(27-2)10-8-16/h3-10,12H,11H2,1-2H3,(H,23,24).
What are the key properties of [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate?
[2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 422.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-1,3-thiazol-4-yl]methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 24669787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).