3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine

C12H16BrN3OS — CID 114021771

IUPAC3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nnc(-c2csc(Br)c2)o1
InChIInChI=1S/C12H16BrN3OS/c1-8(2)14-5-3-4-11-15-16-12(17-11)9-6-10(13)18-7-9/h6-8,14H,3-5H2,1-2H3
InChIKeyPEJSZVXDGZTDIB-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.49
Rot. Bonds6

About 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine

3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 114021771) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID114021771
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCCCc1nnc(-c2csc(Br)c2)o1
InChIInChI=1S/C12H16BrN3OS/c1-8(2)14-5-3-4-11-15-16-12(17-11)9-6-10(13)18-7-9/h6-8,14H,3-5H2,1-2H3
InChIKeyPEJSZVXDGZTDIB-UHFFFAOYSA-N
XLogP3.49
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 107965633
3-[5-(3-bromo-4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107993066
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 62138740
N-[2-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropan-2-amine
CID 107965637
3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 79206312
4-[5-[3-(propan-2-ylamino)propyl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62136931
3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 63211515
N-propan-2-yl-3-[5-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 114031386
3-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62278623
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
N-[2-[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62163275
3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138908

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 114021771) is 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is CC(C)NCCCc1nnc(-c2csc(Br)c2)o1.
What is the InChIKey of 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is PEJSZVXDGZTDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-8(2)14-5-3-4-11-15-16-12(17-11)9-6-10(13)18-7-9/h6-8,14H,3-5H2,1-2H3.
What are the key properties of 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 330.25 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 114021771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).