2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C23H28FN3O5S — CID 175967566

IUPAC2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCOC(=O)Nc1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C23H28FN3O5S/c1-4-5-13-32-23(30)26-22-25-20(21(28)29)19(33-22)9-7-14-31-18-11-10-16(15-17(18)24)8-6-12-27(2)3/h10-11,15H,4-5,7,9,12-14H2,1-3H3,(H,28,29)(H,25,26,30)
InChIKeyITSWXRHCTAUISS-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.25
Rot. Bonds11

About 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175967566) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID175967566
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCOC(=O)Nc1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1
InChIInChI=1S/C23H28FN3O5S/c1-4-5-13-32-23(30)26-22-25-20(21(28)29)19(33-22)9-7-14-31-18-11-10-16(15-17(18)24)8-6-12-27(2)3/h10-11,15H,4-5,7,9,12-14H2,1-3H3,(H,28,29)(H,25,26,30)
InChIKeyITSWXRHCTAUISS-UHFFFAOYSA-N
XLogP4.25
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
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

2-Azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 168719750
Ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate
CID 58609815
5-[3-[2-Fluoro-4-[3-[methyl(2-methylpropyl)amino]prop-1-ynyl]phenoxy]propyl]-2-methyl-1,3-thiazole-4-carboxylic acid
CID 153567877
5-[3-[2-Fluoro-4-[3-[methyl-[2-[methyl(propan-2-yl)amino]ethyl]amino]prop-1-ynyl]phenoxy]propyl]-2-methyl-1,3-thiazole-4-carboxylic acid
CID 153567932
Methyl 5-[3-(2-fluoro-4-iodophenoxy)-2,2-dimethylpropyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
CID 155592244
Methyl 2-[[5-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxypentyl]amino]-5-[3-[2-fluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592255
Methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155592265
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
Ethyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-(oxan-2-yloxy)propyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
CID 155592279
Methyl 2-[4-[tert-butyl(dimethyl)silyl]oxybutylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 155592295
Ethyl 2-acetamido-5-[3-(2-fluorophenoxy)propyl]-1,3-thiazole-4-carboxylate
CID 155592308
Methyl 5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2,2-dimethylpropyl]-2-(methylamino)-1,3-thiazole-4-carboxylate
CID 155592320

Frequently Asked Questions

What is the IUPAC name of 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 175967566) is 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CCCCOC(=O)Nc1nc(C(=O)O)c(CCCOc2ccc(C#CCN(C)C)cc2F)s1.
What is the InChIKey of 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ITSWXRHCTAUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-4-5-13-32-23(30)26-22-25-20(21(28)29)19(33-22)9-7-14-31-18-11-10-16(15-17(18)24)8-6-12-27(2)3/h10-11,15H,4-5,7,9,12-14H2,1-3H3,(H,28,29)(H,25,26,30).
What are the key properties of 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175967566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).