2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline

C17H20N4O4S — CID 167829248

IUPAC2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline
SMILESCOc1ccc(CS(C)(=O)=O)cc1NCc1cc(-c2cnn(C)c2)no1
InChIInChI=1S/C17H20N4O4S/c1-21-10-13(8-19-21)15-7-14(25-20-15)9-18-16-6-12(11-26(3,22)23)4-5-17(16)24-2/h4-8,10,18H,9,11H2,1-3H3
InChIKeyJLNFBHMVLMIIQO-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.24
Rot. Bonds7

About 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline

2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline (PubChem CID 167829248) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline
PubChem CID167829248
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline
SMILESCOc1ccc(CS(C)(=O)=O)cc1NCc1cc(-c2cnn(C)c2)no1
InChIInChI=1S/C17H20N4O4S/c1-21-10-13(8-19-21)15-7-14(25-20-15)9-18-16-6-12(11-26(3,22)23)4-5-17(16)24-2/h4-8,10,18H,9,11H2,1-3H3
InChIKeyJLNFBHMVLMIIQO-UHFFFAOYSA-N
XLogP2.24
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline?
The IUPAC name of 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline (CID 167829248) is 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline?
The canonical SMILES for 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline is COc1ccc(CS(C)(=O)=O)cc1NCc1cc(-c2cnn(C)c2)no1.
What is the InChIKey of 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline?
The InChIKey is JLNFBHMVLMIIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-21-10-13(8-19-21)15-7-14(25-20-15)9-18-16-6-12(11-26(3,22)23)4-5-17(16)24-2/h4-8,10,18H,9,11H2,1-3H3.
What are the key properties of 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline?
2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline has a molecular weight of 376.44 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[3-(1-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-5-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 167829248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).