ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate

C34H38FN3O4S2 — CID 21109492

About ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate

ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate (PubChem CID 21109492) has the molecular formula C34H38FN3O4S2 and a molecular weight of 635.83 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
• PubChem CID: 21109492
• Molecular Formula: C34H38FN3O4S2
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.23
• IUPAC Name: ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
• SMILES: CCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)cc1C
• InChI: InChI=1S/C34H38FN3O4S2/c1-5-41-34(39)24(3)42-31-15-14-29(20-23(31)2)43-22-32-30(36-33(44-32)25-6-8-26(35)9-7-25)21-37-16-18-38(19-17-37)27-10-12-28(40-4)13-11-27/h6-15,20,24H,5,16-19,21-22H2,1-4H3
• InChIKey: FVWQUGNTMZYYBI-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 64.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?

The IUPAC name of ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate (CID 21109492) is ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate.

What is the SMILES notation for ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?

The canonical SMILES for ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)cc1C.

What is the InChIKey of ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?

The InChIKey is FVWQUGNTMZYYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O4S2/c1-5-41-34(39)24(3)42-31-15-14-29(20-23(31)2)43-22-32-30(36-33(44-32)25-6-8-26(35)9-7-25)21-37-16-18-38(19-17-37)27-10-12-28(40-4)13-11-27/h6-15,20,24H,5,16-19,21-22H2,1-4H3.

What are the key properties of ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate?

ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate has a molecular weight of 635.83 g/mol, XLogP of 7.21, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(4-fluorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate is sourced from PubChem (CID 21109492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).