2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline

C16H16N2O3S — CID 56672607

IUPAC2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
SMILESCOc1ccc(OC)c(NCc2coc(-c3cccs3)n2)c1
InChIInChI=1S/C16H16N2O3S/c1-19-12-5-6-14(20-2)13(8-12)17-9-11-10-21-16(18-11)15-4-3-7-22-15/h3-8,10,17H,9H2,1-2H3
InChIKeyHQIUNYPJAQCUAK-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.03
Rot. Bonds6

About 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline

2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline (PubChem CID 56672607) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
PubChem CID56672607
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline
SMILESCOc1ccc(OC)c(NCc2coc(-c3cccs3)n2)c1
InChIInChI=1S/C16H16N2O3S/c1-19-12-5-6-14(20-2)13(8-12)17-9-11-10-21-16(18-11)15-4-3-7-22-15/h3-8,10,17H,9H2,1-2H3
InChIKeyHQIUNYPJAQCUAK-UHFFFAOYSA-N
XLogP4.03
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline?
The IUPAC name of 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline (CID 56672607) is 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline?
The canonical SMILES for 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline is COc1ccc(OC)c(NCc2coc(-c3cccs3)n2)c1.
What is the InChIKey of 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline?
The InChIKey is HQIUNYPJAQCUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-19-12-5-6-14(20-2)13(8-12)17-9-11-10-21-16(18-11)15-4-3-7-22-15/h3-8,10,17H,9H2,1-2H3.
What are the key properties of 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline?
2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline has a molecular weight of 316.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]aniline is sourced from PubChem (CID 56672607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).