methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C33H40FN3O6S — CID 175572804

IUPACmethyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCC2CCOC(C)(C)O2)sc1CCCOc1ccc(C#CCN(C)c2ccc(OC)cc2)cc1F
InChIInChI=1S/C33H40FN3O6S/c1-33(2)42-21-17-26(43-33)16-18-35-32-36-30(31(38)40-5)29(44-32)9-7-20-41-28-15-10-23(22-27(28)34)8-6-19-37(3)24-11-13-25(39-4)14-12-24/h10-15,22,26H,7,9,16-21H2,1-5H3,(H,35,36)
InChIKeyLBBFJTXAAIQYTC-UHFFFAOYSA-N
MW625.76 g/mol
LogP5.92
Rot. Bonds13

About methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 175572804) has the molecular formula C33H40FN3O6S and a molecular weight of 625.76 g/mol. Its IUPAC name is methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID175572804
Molecular FormulaC33H40FN3O6S
Molecular Weight625.76 g/mol
Exact Mass625.26
IUPAC Namemethyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NCCC2CCOC(C)(C)O2)sc1CCCOc1ccc(C#CCN(C)c2ccc(OC)cc2)cc1F
InChIInChI=1S/C33H40FN3O6S/c1-33(2)42-21-17-26(43-33)16-18-35-32-36-30(31(38)40-5)29(44-32)9-7-20-41-28-15-10-23(22-27(28)34)8-6-19-37(3)24-11-13-25(39-4)14-12-24/h10-15,22,26H,7,9,16-21H2,1-5H3,(H,35,36)
InChIKeyLBBFJTXAAIQYTC-UHFFFAOYSA-N
XLogP5.92
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.76
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)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-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 175572804) is methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NCCC2CCOC(C)(C)O2)sc1CCCOc1ccc(C#CCN(C)c2ccc(OC)cc2)cc1F.
What is the InChIKey of methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LBBFJTXAAIQYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O6S/c1-33(2)42-21-17-26(43-33)16-18-35-32-36-30(31(38)40-5)29(44-32)9-7-20-41-28-15-10-23(22-27(28)34)8-6-19-37(3)24-11-13-25(39-4)14-12-24/h10-15,22,26H,7,9,16-21H2,1-5H3,(H,35,36).
What are the key properties of methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[2-(2,2-dimethyl-1,3-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 625.76 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 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-dioxan-4-yl)ethylamino]-5-[3-[2-fluoro-4-[3-(4-methoxy-N-methylanilino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 175572804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).