N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine

C15H21BrN2OS — CID 79996430

IUPACN-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCc1cc(-c2cnc(CCCNCC(C)C)o2)sc1Br
InChIInChI=1S/C15H21BrN2OS/c1-10(2)8-17-6-4-5-14-18-9-12(19-14)13-7-11(3)15(16)20-13/h7,9-10,17H,4-6,8H2,1-3H3
InChIKeyUDEVBFJLNBTGAG-UHFFFAOYSA-N
MW357.32 g/mol
LogP4.65
Rot. Bonds7

About N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine

N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine (PubChem CID 79996430) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
PubChem CID79996430
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC NameN-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCc1cc(-c2cnc(CCCNCC(C)C)o2)sc1Br
InChIInChI=1S/C15H21BrN2OS/c1-10(2)8-17-6-4-5-14-18-9-12(19-14)13-7-11(3)15(16)20-13/h7,9-10,17H,4-6,8H2,1-3H3
InChIKeyUDEVBFJLNBTGAG-UHFFFAOYSA-N
XLogP4.65
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine (CID 79996430) is N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine is Cc1cc(-c2cnc(CCCNCC(C)C)o2)sc1Br.
What is the InChIKey of N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is UDEVBFJLNBTGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-10(2)8-17-6-4-5-14-18-9-12(19-14)13-7-11(3)15(16)20-13/h7,9-10,17H,4-6,8H2,1-3H3.
What are the key properties of N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine?
N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine has a molecular weight of 357.32 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(5-bromo-4-methylthiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79996430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).