N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine

C15H15BrN4O2 — CID 167958822

IUPACN-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine
SMILESCc1noc(CC(NCc2cc(Br)no2)c2ccccc2)n1
InChIInChI=1S/C15H15BrN4O2/c1-10-18-15(22-19-10)8-13(11-5-3-2-4-6-11)17-9-12-7-14(16)20-21-12/h2-7,13,17H,8-9H2,1H3
InChIKeyUWMYCQRIECQQIP-UHFFFAOYSA-N
MW363.22 g/mol
LogP3.20
Rot. Bonds6

About N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine

N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine (PubChem CID 167958822) has the molecular formula C15H15BrN4O2 and a molecular weight of 363.22 g/mol. Its IUPAC name is N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine
PubChem CID167958822
Molecular FormulaC15H15BrN4O2
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC NameN-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine
SMILESCc1noc(CC(NCc2cc(Br)no2)c2ccccc2)n1
InChIInChI=1S/C15H15BrN4O2/c1-10-18-15(22-19-10)8-13(11-5-3-2-4-6-11)17-9-12-7-14(16)20-21-12/h2-7,13,17H,8-9H2,1H3
InChIKeyUWMYCQRIECQQIP-UHFFFAOYSA-N
XLogP3.20
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine?
The IUPAC name of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine (CID 167958822) is N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine.
What is the SMILES notation for N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine?
The canonical SMILES for N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine is Cc1noc(CC(NCc2cc(Br)no2)c2ccccc2)n1.
What is the InChIKey of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine?
The InChIKey is UWMYCQRIECQQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2/c1-10-18-15(22-19-10)8-13(11-5-3-2-4-6-11)17-9-12-7-14(16)20-21-12/h2-7,13,17H,8-9H2,1H3.
What are the key properties of N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine?
N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine has a molecular weight of 363.22 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-1,2-oxazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-phenylethanamine is sourced from PubChem (CID 167958822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).