N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C25H27ClN2O3S — CID 4128820

About N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 4128820) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
• PubChem CID: 4128820
• Molecular Formula: C25H27ClN2O3S
• Molecular Weight: 471.02 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
• SMILES: CCCCCOc1ccc(C=CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)cc1OC
• InChI: InChI=1S/C25H27ClN2O3S/c1-4-5-6-14-31-21-12-10-18(15-22(21)30-3)11-13-23(29)27-25-28-24(17(2)32-25)19-8-7-9-20(26)16-19/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,28,29)
• InChIKey: IAWBOFHBKSDZOM-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.02
LogP ≤ 5	7.00
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-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?

The IUPAC name of N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 4128820) is N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)cc1OC.

What is the InChIKey of N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?

The InChIKey is IAWBOFHBKSDZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-4-5-6-14-31-21-12-10-18(15-22(21)30-3)11-13-23(29)27-25-28-24(17(2)32-25)19-8-7-9-20(26)16-19/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,28,29).

What are the key properties of N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?

N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 471.02 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4128820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).