(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

C21H21N3O3S — CID 53078661

About (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 53078661) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
• PubChem CID: 53078661
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2cc(-c3noc(C4CCC4)n3)sc2C)cc1
• InChI: InChI=1S/C21H21N3O3S/c1-13-17(22-19(25)11-8-14-6-9-16(26-2)10-7-14)12-18(28-13)20-23-21(27-24-20)15-4-3-5-15/h6-12,15H,3-5H2,1-2H3,(H,22,25)/b11-8+
• InChIKey: UVUJDBBBXPEFQV-DHZHZOJOSA-N
• XLogP: 5.03
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 53078661) is (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(-c3noc(C4CCC4)n3)sc2C)cc1.

What is the InChIKey of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

The InChIKey is UVUJDBBBXPEFQV-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-17(22-19(25)11-8-14-6-9-16(26-2)10-7-14)12-18(28-13)20-23-21(27-24-20)15-4-3-5-15/h6-12,15H,3-5H2,1-2H3,(H,22,25)/b11-8+.

What are the key properties of (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide?

(E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 53078661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).