1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine

C23H22FN3OS — CID 46601298

IUPAC1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESCC(C)c1ccc(-c2noc(CNC(c3ccc(F)cc3)c3cccs3)n2)cc1
InChIInChI=1S/C23H22FN3OS/c1-15(2)16-5-7-18(8-6-16)23-26-21(28-27-23)14-25-22(20-4-3-13-29-20)17-9-11-19(24)12-10-17/h3-13,15,22,25H,14H2,1-2H3
InChIKeyRXACUFUHQCARMK-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.94
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine

1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 46601298) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID46601298
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine
SMILESCC(C)c1ccc(-c2noc(CNC(c3ccc(F)cc3)c3cccs3)n2)cc1
InChIInChI=1S/C23H22FN3OS/c1-15(2)16-5-7-18(8-6-16)23-26-21(28-27-23)14-25-22(20-4-3-13-29-20)17-9-11-19(24)12-10-17/h3-13,15,22,25H,14H2,1-2H3
InChIKeyRXACUFUHQCARMK-UHFFFAOYSA-N
XLogP5.94
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)-1-thiophen-2-ylmethanamine
CID 8868524
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-fluorophenyl)-1-thiophen-2-ylmethanamine
CID 51088463
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 16566320
(1R)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 8864475
(1S)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 8864461
2-methyl-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60672964
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 60672878
N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 60537327
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-3-acetamido-3-thiophen-2-ylpropanoate
CID 42496838
(1S)-1-(4-fluorophenyl)-N-[(1-propan-2-ylimidazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 97224144
(1S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2,4-difluorophenyl)ethanamine
CID 8688209

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine (CID 46601298) is 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine is CC(C)c1ccc(-c2noc(CNC(c3ccc(F)cc3)c3cccs3)n2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is RXACUFUHQCARMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-15(2)16-5-7-18(8-6-16)23-26-21(28-27-23)14-25-22(20-4-3-13-29-20)17-9-11-19(24)12-10-17/h3-13,15,22,25H,14H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine?
1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 407.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 46601298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).