methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C27H37FN4O5S — CID 155592277

IUPACmethyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCN(C)C)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C27H37FN4O5S/c1-27(2,3)37-26(34)32(6)15-8-10-19-12-13-21(20(28)18-19)36-17-9-11-22-23(24(33)35-7)30-25(38-22)29-14-16-31(4)5/h12-13,18H,9,11,14-17H2,1-7H3,(H,29,30)
InChIKeyMMDPJFURDXFRNB-UHFFFAOYSA-N
MW548.68 g/mol
LogP4.27
Rot. Bonds11

About methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592277) has the molecular formula C27H37FN4O5S and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155592277
Molecular FormulaC27H37FN4O5S
Molecular Weight548.68 g/mol
Exact Mass548.25
IUPAC Namemethyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCN(C)C)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C27H37FN4O5S/c1-27(2,3)37-26(34)32(6)15-8-10-19-12-13-21(20(28)18-19)36-17-9-11-22-23(24(33)35-7)30-25(38-22)29-14-16-31(4)5/h12-13,18H,9,11,14-17H2,1-7H3,(H,29,30)
InChIKeyMMDPJFURDXFRNB-UHFFFAOYSA-N
XLogP4.27
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155592277) is methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCN(C)C)sc1CCCOc1ccc(C#CCN(C)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MMDPJFURDXFRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O5S/c1-27(2,3)37-26(34)32(6)15-8-10-19-12-13-21(20(28)18-19)36-17-9-11-22-23(24(33)35-7)30-25(38-22)29-14-16-31(4)5/h12-13,18H,9,11,14-17H2,1-7H3,(H,29,30).
What are the key properties of methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethylamino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).