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

C27H32N2O3S — CID 4074908

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 4074908) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• PubChem CID: 4074908
• Molecular Formula: C27H32N2O3S
• Molecular Weight: 464.63 g/mol
• Exact Mass: 464.21
• IUPAC Name: N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
• SMILES: CCCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1OC
• InChI: InChI=1S/C27H32N2O3S/c1-5-6-7-8-15-32-24-13-10-21(17-25(24)31-4)11-14-26(30)29-27-28-23(18-33-27)22-12-9-19(2)20(3)16-22/h9-14,16-18H,5-8,15H2,1-4H3,(H,28,29,30)
• InChIKey: IFUFBYHPZOTZEE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.63
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 4074908) is N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1OC.

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

The InChIKey is IFUFBYHPZOTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-5-6-7-8-15-32-24-13-10-21(17-25(24)31-4)11-14-26(30)29-27-28-23(18-33-27)22-12-9-19(2)20(3)16-22/h9-14,16-18H,5-8,15H2,1-4H3,(H,28,29,30).

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

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 464.63 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4074908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).