3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine

C13H17BrN2O2S — CID 107966754

IUPAC3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1ncc(-c2csc(Br)c2)o1
InChIInChI=1S/C13H17BrN2O2S/c1-17-6-5-15-4-2-3-13-16-8-11(18-13)10-7-12(14)19-9-10/h7-9,15H,2-6H2,1H3
InChIKeySDTNGMPIHYDUDD-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.33
Rot. Bonds8

About 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine

3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 107966754) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID107966754
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1ncc(-c2csc(Br)c2)o1
InChIInChI=1S/C13H17BrN2O2S/c1-17-6-5-15-4-2-3-13-16-8-11(18-13)10-7-12(14)19-9-10/h7-9,15H,2-6H2,1H3
InChIKeySDTNGMPIHYDUDD-UHFFFAOYSA-N
XLogP3.33
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.33
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

3-[5-(5-iodothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 79691218
3-[5-(3,5-dimethylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65185146
3-[5-(3-bromo-4-methylphenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 81475753
2-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 107966719
3-[5-(3-bromothiophen-2-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184545
3-[5-(furan-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184897
3-[5-(2,5-dimethylfuran-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184796
2-[5-(3-bromo-5-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107941918
3-[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 66120896
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65184898
2-[5-(3-bromo-4-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)ethanamine
CID 107952761
N-[[5-(3,5-dibromophenyl)-1,3-oxazol-2-yl]methyl]-2-methoxyethanamine
CID 107975815

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine (CID 107966754) is 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine is COCCNCCCc1ncc(-c2csc(Br)c2)o1.
What is the InChIKey of 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is SDTNGMPIHYDUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-17-6-5-15-4-2-3-13-16-8-11(18-13)10-7-12(14)19-9-10/h7-9,15H,2-6H2,1H3.
What are the key properties of 3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine?
3-[5-(5-bromothiophen-3-yl)-1,3-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 345.26 g/mol, XLogP of 3.33, 8 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-oxazol-2-yl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 107966754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).