N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine

C21H23FN2O3S — CID 136575541

IUPACN-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine
SMILESCCc1onc(C)c1CNC(c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H23FN2O3S/c1-4-20-19(14(2)24-27-20)13-23-21(15-8-10-17(22)11-9-15)16-6-5-7-18(12-16)28(3,25)26/h5-12,21,23H,4,13H2,1-3H3
InChIKeyWMOCSDCQJIZBQU-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.97
Rot. Bonds7

About N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine

N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine (PubChem CID 136575541) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine
PubChem CID136575541
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC NameN-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine
SMILESCCc1onc(C)c1CNC(c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C21H23FN2O3S/c1-4-20-19(14(2)24-27-20)13-23-21(15-8-10-17(22)11-9-15)16-6-5-7-18(12-16)28(3,25)26/h5-12,21,23H,4,13H2,1-3H3
InChIKeyWMOCSDCQJIZBQU-UHFFFAOYSA-N
XLogP3.97
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine?
The IUPAC name of N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine (CID 136575541) is N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine is CCc1onc(C)c1CNC(c1ccc(F)cc1)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine?
The InChIKey is WMOCSDCQJIZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-4-20-19(14(2)24-27-20)13-23-21(15-8-10-17(22)11-9-15)16-6-5-7-18(12-16)28(3,25)26/h5-12,21,23H,4,13H2,1-3H3.
What are the key properties of N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine?
N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine has a molecular weight of 402.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-1-(4-fluorophenyl)-1-(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 136575541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).