N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

C19H20ClN3O2S — CID 55571468

About N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 55571468) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
• PubChem CID: 55571468
• Molecular Formula: C19H20ClN3O2S
• Molecular Weight: 389.91 g/mol
• Exact Mass: 389.10
• IUPAC Name: N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
• SMILES: C=CCN(Cc1nc(-c2ccc(OCC)cc2)no1)Cc1ccc(Cl)s1
• InChI: InChI=1S/C19H20ClN3O2S/c1-3-11-23(12-16-9-10-17(20)26-16)13-18-21-19(22-25-18)14-5-7-15(8-6-14)24-4-2/h3,5-10H,1,4,11-13H2,2H3
• InChIKey: LRBICJIHANUZPU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 51.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.91
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?

The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 55571468) is N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?

The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCN(Cc1nc(-c2ccc(OCC)cc2)no1)Cc1ccc(Cl)s1.

What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?

The InChIKey is LRBICJIHANUZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-3-11-23(12-16-9-10-17(20)26-16)13-18-21-19(22-25-18)14-5-7-15(8-6-14)24-4-2/h3,5-10H,1,4,11-13H2,2H3.

What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?

N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 389.91 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 55571468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).