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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride

C35H38Cl2F3N3O4S2 — CID 24852986

About 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride

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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride (PubChem CID 24852986) has the molecular formula C35H38Cl2F3N3O4S2 and a molecular weight of 756.74 g/mol. Its IUPAC name is 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride
• PubChem CID: 24852986
• Molecular Formula: C35H38Cl2F3N3O4S2
• Molecular Weight: 756.74 g/mol
• Exact Mass: 755.16
• IUPAC Name: 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride
• SMILES: Cc1cc(SC(C)(C)C(=O)O)ccc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCN(c2ccc3c(c2)CCO3)CC1.Cl.Cl
• InChI: InChI=1S/C35H36F3N3O4S2.2ClH/c1-22-18-27(47-34(2,3)33(42)43)9-11-29(22)45-21-31-28(39-32(46-31)23-4-6-25(7-5-23)35(36,37)38)20-40-13-15-41(16-14-40)26-8-10-30-24(19-26)12-17-44-30;;/h4-11,18-19H,12-17,20-21H2,1-3H3,(H,42,43);2*1H
• InChIKey: VXZWKNFSAVIQPY-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.74
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

The IUPAC name of 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride (CID 24852986) is 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride.

What is the SMILES notation for 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

The canonical SMILES for 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride is Cc1cc(SC(C)(C)C(=O)O)ccc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCN(c2ccc3c(c2)CCO3)CC1.Cl.Cl.

What is the InChIKey of 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

The InChIKey is VXZWKNFSAVIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O4S2.2ClH/c1-22-18-27(47-34(2,3)33(42)43)9-11-29(22)45-21-31-28(39-32(46-31)23-4-6-25(7-5-23)35(36,37)38)20-40-13-15-41(16-14-40)26-8-10-30-24(19-26)12-17-44-30;;/h4-11,18-19H,12-17,20-21H2,1-3H3,(H,42,43);2*1H.

What are the key properties of 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride has a molecular weight of 756.74 g/mol, XLogP of 8.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-methylphenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride is sourced from PubChem (CID 24852986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).