[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine

C13H9Br2N3OS — CID 107965582

IUPAC[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nnc(-c2cc(Br)sc2Br)o1
InChIInChI=1S/C13H9Br2N3OS/c14-9-6-8(11(15)20-9)12-17-18-13(19-12)10(16)7-4-2-1-3-5-7/h1-6,10H,16H2
InChIKeyKKVLUCSZFQKDBW-UHFFFAOYSA-N
MW415.11 g/mol
LogP4.37
Rot. Bonds3

About [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine

[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine (PubChem CID 107965582) has the molecular formula C13H9Br2N3OS and a molecular weight of 415.11 g/mol. Its IUPAC name is [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine.

Molecular Properties

Compound Name[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine
PubChem CID107965582
Molecular FormulaC13H9Br2N3OS
Molecular Weight415.11 g/mol
Exact Mass412.88
IUPAC Name[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine
SMILESNC(c1ccccc1)c1nnc(-c2cc(Br)sc2Br)o1
InChIInChI=1S/C13H9Br2N3OS/c14-9-6-8(11(15)20-9)12-17-18-13(19-12)10(16)7-4-2-1-3-5-7/h1-6,10H,16H2
InChIKeyKKVLUCSZFQKDBW-UHFFFAOYSA-N
XLogP4.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
The IUPAC name of [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine (CID 107965582) is [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine.
What is the SMILES notation for [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
The canonical SMILES for [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine is NC(c1ccccc1)c1nnc(-c2cc(Br)sc2Br)o1.
What is the InChIKey of [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
The InChIKey is KKVLUCSZFQKDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3OS/c14-9-6-8(11(15)20-9)12-17-18-13(19-12)10(16)7-4-2-1-3-5-7/h1-6,10H,16H2.
What are the key properties of [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine?
[5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine has a molecular weight of 415.11 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dibromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-phenylmethanamine is sourced from PubChem (CID 107965582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).