N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine

C21H19FN4OS — CID 29085192

IUPACN-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine
SMILESCN(Cc1csc(-c2ccccc2)n1)Cc1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C21H19FN4OS/c1-26(12-18-14-28-21(23-18)16-7-3-2-4-8-16)13-20-24-19(25-27-20)11-15-6-5-9-17(22)10-15/h2-10,14H,11-13H2,1H3
InChIKeyDHFBAXQTRZCNNY-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.55
Rot. Bonds7

About N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine

N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine (PubChem CID 29085192) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine
PubChem CID29085192
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC NameN-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine
SMILESCN(Cc1csc(-c2ccccc2)n1)Cc1nc(Cc2cccc(F)c2)no1
InChIInChI=1S/C21H19FN4OS/c1-26(12-18-14-28-21(23-18)16-7-3-2-4-8-16)13-20-24-19(25-27-20)11-15-6-5-9-17(22)10-15/h2-10,14H,11-13H2,1H3
InChIKeyDHFBAXQTRZCNNY-UHFFFAOYSA-N
XLogP4.55
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine?
The IUPAC name of N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine (CID 29085192) is N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine.
What is the SMILES notation for N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine?
The canonical SMILES for N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine is CN(Cc1csc(-c2ccccc2)n1)Cc1nc(Cc2cccc(F)c2)no1.
What is the InChIKey of N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine?
The InChIKey is DHFBAXQTRZCNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-26(12-18-14-28-21(23-18)16-7-3-2-4-8-16)13-20-24-19(25-27-20)11-15-6-5-9-17(22)10-15/h2-10,14H,11-13H2,1H3.
What are the key properties of N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine?
N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine has a molecular weight of 394.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine is sourced from PubChem (CID 29085192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).