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

C21H21FN4O2S — CID 8690120

IUPACN-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
SMILESCCCN(Cc1nnc(-c2cccs2)o1)Cc1noc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H21FN4O2S/c1-3-10-26(13-19-23-24-21(27-19)18-5-4-11-29-18)12-17-14(2)20(28-25-17)15-6-8-16(22)9-7-15/h4-9,11H,3,10,12-13H2,1-2H3
InChIKeyRRCOZAKVUXKMPO-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.31
Rot. Bonds8

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

N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine (PubChem CID 8690120) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
PubChem CID8690120
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
SMILESCCCN(Cc1nnc(-c2cccs2)o1)Cc1noc(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H21FN4O2S/c1-3-10-26(13-19-23-24-21(27-19)18-5-4-11-29-18)12-17-14(2)20(28-25-17)15-6-8-16(22)9-7-15/h4-9,11H,3,10,12-13H2,1-2H3
InChIKeyRRCOZAKVUXKMPO-UHFFFAOYSA-N
XLogP5.31
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine (CID 8690120) is N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine is CCCN(Cc1nnc(-c2cccs2)o1)Cc1noc(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
The InChIKey is RRCOZAKVUXKMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-3-10-26(13-19-23-24-21(27-19)18-5-4-11-29-18)12-17-14(2)20(28-25-17)15-6-8-16(22)9-7-15/h4-9,11H,3,10,12-13H2,1-2H3.
What are the key properties of N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine?
N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine has a molecular weight of 412.49 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl]-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 8690120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).