bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride

C52H65ClF6N10O10S2 — CID 87998197

About bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride

bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride (PubChem CID 87998197) has the molecular formula C52H65ClF6N10O10S2 and a molecular weight of 1203.73 g/mol. Its IUPAC name is bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride.

Molecular Properties

• Compound Name: bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride
• PubChem CID: 87998197
• Molecular Formula: C52H65ClF6N10O10S2
• Molecular Weight: 1203.73 g/mol
• Exact Mass: 1202.39
• IUPAC Name: bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride
• SMILES: COCCOc1nc(C)cc(OCC(F)(F)F)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1.COCCOc1nc(C)cc(OCC(F)(F)F)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1.Cl
• InChI: InChI=1S/2C26H32F3N5O5S.ClH/c2*1-18-15-21(38-17-26(27,28)29)23(24(30-18)37-13-12-36-2)32-22(35)16-34-9-7-33(8-10-34)11-14-40-25-31-19-5-3-4-6-20(19)39-25;/h2*3-6,15H,7-14,16-17H2,1-2H3,(H,32,35);1H
• InChIKey: GIMJUMTUCPXFDN-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 204.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.73
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride?

The IUPAC name of bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride (CID 87998197) is bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride.

What is the SMILES notation for bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride?

The canonical SMILES for bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride is COCCOc1nc(C)cc(OCC(F)(F)F)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1.COCCOc1nc(C)cc(OCC(F)(F)F)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1.Cl.

What is the InChIKey of bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride?

The InChIKey is GIMJUMTUCPXFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H32F3N5O5S.ClH/c2*1-18-15-21(38-17-26(27,28)29)23(24(30-18)37-13-12-36-2)32-22(35)16-34-9-7-33(8-10-34)11-14-40-25-31-19-5-3-4-6-20(19)39-25;/h2*3-6,15H,7-14,16-17H2,1-2H3,(H,32,35);1H.

What are the key properties of bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride?

bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride has a molecular weight of 1203.73 g/mol, XLogP of 8.11, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2-(2-methoxyethoxy)-6-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide);hydrochloride is sourced from PubChem (CID 87998197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).