1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine

C23H28FN3OS — CID 68961115

IUPAC1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
SMILESCN(C)C(c1cccc(F)c1)C1CCC(Cc2nc(Cc3cccs3)no2)CC1
InChIInChI=1S/C23H28FN3OS/c1-27(2)23(18-5-3-6-19(24)14-18)17-10-8-16(9-11-17)13-22-25-21(26-28-22)15-20-7-4-12-29-20/h3-7,12,14,16-17,23H,8-11,13,15H2,1-2H3
InChIKeyYEADTUBJDJPSNX-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.51
Rot. Bonds7

About 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine

1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine (PubChem CID 68961115) has the molecular formula C23H28FN3OS and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
PubChem CID68961115
Molecular FormulaC23H28FN3OS
Molecular Weight413.56 g/mol
Exact Mass413.19
IUPAC Name1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine
SMILESCN(C)C(c1cccc(F)c1)C1CCC(Cc2nc(Cc3cccs3)no2)CC1
InChIInChI=1S/C23H28FN3OS/c1-27(2)23(18-5-3-6-19(24)14-18)17-10-8-16(9-11-17)13-22-25-21(26-28-22)15-20-7-4-12-29-20/h3-7,12,14,16-17,23H,8-11,13,15H2,1-2H3
InChIKeyYEADTUBJDJPSNX-UHFFFAOYSA-N
XLogP5.51
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine?
The IUPAC name of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine (CID 68961115) is 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine?
The canonical SMILES for 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine is CN(C)C(c1cccc(F)c1)C1CCC(Cc2nc(Cc3cccs3)no2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine?
The InChIKey is YEADTUBJDJPSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3OS/c1-27(2)23(18-5-3-6-19(24)14-18)17-10-8-16(9-11-17)13-22-25-21(26-28-22)15-20-7-4-12-29-20/h3-7,12,14,16-17,23H,8-11,13,15H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine?
1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine has a molecular weight of 413.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N,N-dimethyl-1-[4-[[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 68961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).