(1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine

C20H16BrN3O2 — CID 8755144

IUPAC(1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine
SMILESBrc1ccccc1-c1nnc(CN[C@@H](c2ccccc2)c2ccco2)o1
InChIInChI=1S/C20H16BrN3O2/c21-16-10-5-4-9-15(16)20-24-23-18(26-20)13-22-19(17-11-6-12-25-17)14-7-2-1-3-8-14/h1-12,19,22H,13H2/t19-/m0/s1
InChIKeyLWMDDAQMGXXROG-IBGZPJMESA-N
MW410.27 g/mol
LogP4.97
Rot. Bonds6

About (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine

(1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine (PubChem CID 8755144) has the molecular formula C20H16BrN3O2 and a molecular weight of 410.27 g/mol. Its IUPAC name is (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine
PubChem CID8755144
Molecular FormulaC20H16BrN3O2
Molecular Weight410.27 g/mol
Exact Mass409.04
IUPAC Name(1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine
SMILESBrc1ccccc1-c1nnc(CN[C@@H](c2ccccc2)c2ccco2)o1
InChIInChI=1S/C20H16BrN3O2/c21-16-10-5-4-9-15(16)20-24-23-18(26-20)13-22-19(17-11-6-12-25-17)14-7-2-1-3-8-14/h1-12,19,22H,13H2/t19-/m0/s1
InChIKeyLWMDDAQMGXXROG-IBGZPJMESA-N
XLogP4.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine?
The IUPAC name of (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine (CID 8755144) is (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine.
What is the SMILES notation for (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine?
The canonical SMILES for (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine is Brc1ccccc1-c1nnc(CN[C@@H](c2ccccc2)c2ccco2)o1.
What is the InChIKey of (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine?
The InChIKey is LWMDDAQMGXXROG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H16BrN3O2/c21-16-10-5-4-9-15(16)20-24-23-18(26-20)13-22-19(17-11-6-12-25-17)14-7-2-1-3-8-14/h1-12,19,22H,13H2/t19-/m0/s1.
What are the key properties of (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine?
(1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine has a molecular weight of 410.27 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(furan-2-yl)-1-phenylmethanamine is sourced from PubChem (CID 8755144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).