2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide

C23H20N4O3S — CID 43855070

IUPAC2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide
SMILESC=CCOc1ccc(-c2nonc2NC(=O)c2nc(C)sc2-c2ccccc2)cc1C
InChIInChI=1S/C23H20N4O3S/c1-4-12-29-18-11-10-17(13-14(18)2)19-22(27-30-26-19)25-23(28)20-21(31-15(3)24-20)16-8-6-5-7-9-16/h4-11,13H,1,12H2,2-3H3,(H,25,27,28)
InChIKeyFUCVEPIBYHDUAV-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.29
Rot. Bonds7

About 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide

2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 43855070) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID43855070
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide
SMILESC=CCOc1ccc(-c2nonc2NC(=O)c2nc(C)sc2-c2ccccc2)cc1C
InChIInChI=1S/C23H20N4O3S/c1-4-12-29-18-11-10-17(13-14(18)2)19-22(27-30-26-19)25-23(28)20-21(31-15(3)24-20)16-8-6-5-7-9-16/h4-11,13H,1,12H2,2-3H3,(H,25,27,28)
InChIKeyFUCVEPIBYHDUAV-UHFFFAOYSA-N
XLogP5.29
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide (CID 43855070) is 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide is C=CCOc1ccc(-c2nonc2NC(=O)c2nc(C)sc2-c2ccccc2)cc1C.
What is the InChIKey of 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is FUCVEPIBYHDUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-4-12-29-18-11-10-17(13-14(18)2)19-22(27-30-26-19)25-23(28)20-21(31-15(3)24-20)16-8-6-5-7-9-16/h4-11,13H,1,12H2,2-3H3,(H,25,27,28).
What are the key properties of 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide?
2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-methyl-4-prop-2-enoxyphenyl)-1,2,5-oxadiazol-3-yl]-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 43855070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).