5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide

C25H28N2O3S — CID 58778312

IUPAC5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide
SMILESCCc1ccc(-c2sc(C(=O)NCc3ccc(OC(C)(C)C(C)=O)cc3)nc2C)cc1
InChIInChI=1S/C25H28N2O3S/c1-6-18-7-11-20(12-8-18)22-16(2)27-24(31-22)23(29)26-15-19-9-13-21(14-10-19)30-25(4,5)17(3)28/h7-14H,6,15H2,1-5H3,(H,26,29)
InChIKeyQEIRRMCDHNIYQN-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.36
Rot. Bonds8

About 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide

5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 58778312) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide
PubChem CID58778312
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide
SMILESCCc1ccc(-c2sc(C(=O)NCc3ccc(OC(C)(C)C(C)=O)cc3)nc2C)cc1
InChIInChI=1S/C25H28N2O3S/c1-6-18-7-11-20(12-8-18)22-16(2)27-24(31-22)23(29)26-15-19-9-13-21(14-10-19)30-25(4,5)17(3)28/h7-14H,6,15H2,1-5H3,(H,26,29)
InChIKeyQEIRRMCDHNIYQN-UHFFFAOYSA-N
XLogP5.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide (CID 58778312) is 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide is CCc1ccc(-c2sc(C(=O)NCc3ccc(OC(C)(C)C(C)=O)cc3)nc2C)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is QEIRRMCDHNIYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-6-18-7-11-20(12-8-18)22-16(2)27-24(31-22)23(29)26-15-19-9-13-21(14-10-19)30-25(4,5)17(3)28/h7-14H,6,15H2,1-5H3,(H,26,29).
What are the key properties of 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide?
5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-4-methyl-N-[[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).