N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine

C11H13ClN2O2S — CID 80642183

IUPACN-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncoc1-c1sccc1Cl
InChIInChI=1S/C11H13ClN2O2S/c1-15-4-3-13-6-9-10(16-7-14-9)11-8(12)2-5-17-11/h2,5,7,13H,3-4,6H2,1H3
InChIKeyLGTQSSNEOGSBGU-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.79
Rot. Bonds6

About N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 80642183) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID80642183
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC NameN-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncoc1-c1sccc1Cl
InChIInChI=1S/C11H13ClN2O2S/c1-15-4-3-13-6-9-10(16-7-14-9)11-8(12)2-5-17-11/h2,5,7,13H,3-4,6H2,1H3
InChIKeyLGTQSSNEOGSBGU-UHFFFAOYSA-N
XLogP2.79
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine (CID 80642183) is N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1ncoc1-c1sccc1Cl.
What is the InChIKey of N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is LGTQSSNEOGSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-15-4-3-13-6-9-10(16-7-14-9)11-8(12)2-5-17-11/h2,5,7,13H,3-4,6H2,1H3.
What are the key properties of N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 272.76 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 80642183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).