(E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide

C21H18N4O4S2 — CID 45494342

About (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 45494342) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 45494342
• Molecular Formula: C21H18N4O4S2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.08
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)Nc2nc(C)c(-c3nc(-c4cccs4)no3)s2)cc1OC
• InChI: InChI=1S/C21H18N4O4S2/c1-12-18(20-24-19(25-29-20)16-5-4-10-30-16)31-21(22-12)23-17(26)9-7-13-6-8-14(27-2)15(11-13)28-3/h4-11H,1-3H3,(H,22,23,26)/b9-7+
• InChIKey: IEKUOFHGXKRHST-VQHVLOKHSA-N
• XLogP: 4.90
• TPSA: 99.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 45494342) is (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nc(C)c(-c3nc(-c4cccs4)no3)s2)cc1OC.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is IEKUOFHGXKRHST-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c1-12-18(20-24-19(25-29-20)16-5-4-10-30-16)31-21(22-12)23-17(26)9-7-13-6-8-14(27-2)15(11-13)28-3/h4-11H,1-3H3,(H,22,23,26)/b9-7+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-[4-methyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 45494342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).