methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate

C34H34F3N3O4S2 — CID 24852982

About methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate

methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate (PubChem CID 24852982) has the molecular formula C34H34F3N3O4S2 and a molecular weight of 669.79 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate
• PubChem CID: 24852982
• Molecular Formula: C34H34F3N3O4S2
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.19
• IUPAC Name: methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate
• SMILES: COC(=O)C(C)Sc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc4c(c3)CCO4)CC2)cc1
• InChI: InChI=1S/C34H34F3N3O4S2/c1-22(33(41)42-2)45-28-10-8-27(9-11-28)44-21-31-29(38-32(46-31)23-3-5-25(6-4-23)34(35,36)37)20-39-14-16-40(17-15-39)26-7-12-30-24(19-26)13-18-43-30/h3-12,19,22H,13-18,20-21H2,1-2H3
• InChIKey: CWSKPDFHTQVWQY-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 64.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	7.32
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 methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate?

The IUPAC name of methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate (CID 24852982) is methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate.

What is the SMILES notation for methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate?

The canonical SMILES for methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc4c(c3)CCO4)CC2)cc1.

What is the InChIKey of methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate?

The InChIKey is CWSKPDFHTQVWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O4S2/c1-22(33(41)42-2)45-28-10-8-27(9-11-28)44-21-31-29(38-32(46-31)23-3-5-25(6-4-23)34(35,36)37)20-39-14-16-40(17-15-39)26-7-12-30-24(19-26)13-18-43-30/h3-12,19,22H,13-18,20-21H2,1-2H3.

What are the key properties of methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate?

methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate has a molecular weight of 669.79 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylpropanoate is sourced from PubChem (CID 24852982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).