methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

C32H38FN3O7S2 — CID 172635268

About methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 172635268) has the molecular formula C32H38FN3O7S2 and a molecular weight of 659.80 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 172635268
• Molecular Formula: C32H38FN3O7S2
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.21
• IUPAC Name: methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(NCCC2COC(C)(C)O2)sc1CCCOc1ccc(C#CCNS(=O)(=O)c2cccc(C)c2C)cc1F
• InChI: InChI=1S/C32H38FN3O7S2/c1-21-9-6-12-28(22(21)2)45(38,39)35-16-7-10-23-13-14-26(25(33)19-23)41-18-8-11-27-29(30(37)40-5)36-31(44-27)34-17-15-24-20-42-32(3,4)43-24/h6,9,12-14,19,24,35H,8,11,15-18,20H2,1-5H3,(H,34,36)
• InChIKey: SOFKLWXEQVXPPO-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 172635268) is methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCC2COC(C)(C)O2)sc1CCCOc1ccc(C#CCNS(=O)(=O)c2cccc(C)c2C)cc1F.

What is the InChIKey of methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The InChIKey is SOFKLWXEQVXPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O7S2/c1-21-9-6-12-28(22(21)2)45(38,39)35-16-7-10-23-13-14-26(25(33)19-23)41-18-8-11-27-29(30(37)40-5)36-31(44-27)34-17-15-24-20-42-32(3,4)43-24/h6,9,12-14,19,24,35H,8,11,15-18,20H2,1-5H3,(H,34,36).

What are the key properties of methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 659.80 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-5-[3-[4-[3-[(2,3-dimethylphenyl)sulfonylamino]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 172635268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).