ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

C20H24FN3O3S — CID 155592395

IUPACethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C20H24FN3O3S/c1-4-26-19(25)18-17(28-20(22)23-18)8-6-12-27-16-10-9-14(13-15(16)21)7-5-11-24(2)3/h9-10,13H,4,6,8,11-12H2,1-3H3,(H2,22,23)
InChIKeyCGAOWXVEBNGHNH-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.97
Rot. Bonds8

About ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592395) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155592395
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Nameethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N)sc1CCCOc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C20H24FN3O3S/c1-4-26-19(25)18-17(28-20(22)23-18)8-6-12-27-16-10-9-14(13-15(16)21)7-5-11-24(2)3/h9-10,13H,4,6,8,11-12H2,1-3H3,(H2,22,23)
InChIKeyCGAOWXVEBNGHNH-UHFFFAOYSA-N
XLogP2.97
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 163384773
ethyl 2-amino-5-[3-(4-bromo-2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155593141
2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 175967566
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 163384783
ethyl 5-[(E)-3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-methylprop-1-enyl]-1,3-thiazole-4-carboxylate
CID 175729440
ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
CID 59418686
tert-butyl 6-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]hexanoate
CID 91336296
5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 175552831
ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate
CID 166028226
5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[3-[(7-fluoro-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
CID 155593543
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
5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-2-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)amino]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-1,3-thiazole-4-carboxylic acid
CID 155593624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155592395) is ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N)sc1CCCOc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CGAOWXVEBNGHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-4-26-19(25)18-17(28-20(22)23-18)8-6-12-27-16-10-9-14(13-15(16)21)7-5-11-24(2)3/h9-10,13H,4,6,8,11-12H2,1-3H3,(H2,22,23).
What are the key properties of ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).