N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide

C22H22N2O3S — CID 91098612

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide (PubChem CID 91098612) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide
• PubChem CID: 91098612
• Molecular Formula: C22H22N2O3S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.14
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(OCCC)cc1)c1nc(-c2ccc(OC)cc2)cs1
• InChI: InChI=1S/C22H22N2O3S/c1-4-14-27-19-12-8-17(9-13-19)24(21(25)5-2)22-23-20(15-28-22)16-6-10-18(26-3)11-7-16/h5-13,15H,2,4,14H2,1,3H3
• InChIKey: ILNBCELLXBRYAG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide (CID 91098612) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide is C=CC(=O)N(c1ccc(OCCC)cc1)c1nc(-c2ccc(OC)cc2)cs1.

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

The InChIKey is ILNBCELLXBRYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-4-14-27-19-12-8-17(9-13-19)24(21(25)5-2)22-23-20(15-28-22)16-6-10-18(26-3)11-7-16/h5-13,15H,2,4,14H2,1,3H3.

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

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 394.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 91098612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).