3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H22N2O2S — CID 3315270

About 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3315270) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3315270
• Molecular Formula: C22H22N2O2S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.14
• IUPAC Name: 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: Cc1ccc(C=CC(=O)Nc2nc(-c3ccc(OC(C)C)cc3)cs2)cc1
• InChI: InChI=1S/C22H22N2O2S/c1-15(2)26-19-11-9-18(10-12-19)20-14-27-22(23-20)24-21(25)13-8-17-6-4-16(3)5-7-17/h4-15H,1-3H3,(H,23,24,25)
• InChIKey: ACXAKBFPPRCTKO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3315270) is 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1ccc(C=CC(=O)Nc2nc(-c3ccc(OC(C)C)cc3)cs2)cc1.

What is the InChIKey of 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is ACXAKBFPPRCTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15(2)26-19-11-9-18(10-12-19)20-14-27-22(23-20)24-21(25)13-8-17-6-4-16(3)5-7-17/h4-15H,1-3H3,(H,23,24,25).

What are the key properties of 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 378.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-N-[4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3315270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).