N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine

C27H28N2OS — CID 129076628

IUPACN-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine
SMILESC=Cc1ccc(-c2noc(CN(CC)CC)c2Cc2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C27H28N2OS/c1-4-20-9-15-23(16-10-20)27-24(25(30-28-27)19-29(5-2)6-3)18-21-11-13-22(14-12-21)26-8-7-17-31-26/h4,7-17H,1,5-6,18-19H2,2-3H3
InChIKeyOXOWEENKJSJVAW-UHFFFAOYSA-N
MW428.60 g/mol
LogP7.15
Rot. Bonds9

About N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine

N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine (PubChem CID 129076628) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine
PubChem CID129076628
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC NameN-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine
SMILESC=Cc1ccc(-c2noc(CN(CC)CC)c2Cc2ccc(-c3cccs3)cc2)cc1
InChIInChI=1S/C27H28N2OS/c1-4-20-9-15-23(16-10-20)27-24(25(30-28-27)19-29(5-2)6-3)18-21-11-13-22(14-12-21)26-8-7-17-31-26/h4,7-17H,1,5-6,18-19H2,2-3H3
InChIKeyOXOWEENKJSJVAW-UHFFFAOYSA-N
XLogP7.15
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine (CID 129076628) is N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine is C=Cc1ccc(-c2noc(CN(CC)CC)c2Cc2ccc(-c3cccs3)cc2)cc1.
What is the InChIKey of N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine?
The InChIKey is OXOWEENKJSJVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-4-20-9-15-23(16-10-20)27-24(25(30-28-27)19-29(5-2)6-3)18-21-11-13-22(14-12-21)26-8-7-17-31-26/h4,7-17H,1,5-6,18-19H2,2-3H3.
What are the key properties of N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine?
N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine has a molecular weight of 428.60 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-ethenylphenyl)-4-[(4-thiophen-2-ylphenyl)methyl]-1,2-oxazol-5-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 129076628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).