methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate

C25H35FIN3O5S — CID 155592265

IUPACmethyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCN(C)C)C(=O)OC(C)(C)C)sc1CCCOc1ccc(I)cc1F
InChIInChI=1S/C25H35FIN3O5S/c1-25(2,3)35-24(32)30(14-8-7-13-29(4)5)23-28-21(22(31)33-6)20(36-23)10-9-15-34-19-12-11-17(27)16-18(19)26/h11-12,16H,7-10,13-15H2,1-6H3
InChIKeyZNJHKRFXTKWHHJ-UHFFFAOYSA-N
MW635.54 g/mol
LogP5.77
Rot. Bonds12

About methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate

methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592265) has the molecular formula C25H35FIN3O5S and a molecular weight of 635.54 g/mol. Its IUPAC name is methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
PubChem CID155592265
Molecular FormulaC25H35FIN3O5S
Molecular Weight635.54 g/mol
Exact Mass635.13
IUPAC Namemethyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N(CCCCN(C)C)C(=O)OC(C)(C)C)sc1CCCOc1ccc(I)cc1F
InChIInChI=1S/C25H35FIN3O5S/c1-25(2,3)35-24(32)30(14-8-7-13-29(4)5)23-28-21(22(31)33-6)20(36-23)10-9-15-34-19-12-11-17(27)16-18(19)26/h11-12,16H,7-10,13-15H2,1-6H3
InChIKeyZNJHKRFXTKWHHJ-UHFFFAOYSA-N
XLogP5.77
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 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) is methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N(CCCCN(C)C)C(=O)OC(C)(C)C)sc1CCCOc1ccc(I)cc1F.
What is the InChIKey of methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZNJHKRFXTKWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FIN3O5S/c1-25(2,3)35-24(32)30(14-8-7-13-29(4)5)23-28-21(22(31)33-6)20(36-23)10-9-15-34-19-12-11-17(27)16-18(19)26/h11-12,16H,7-10,13-15H2,1-6H3.
What are the key properties of methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 635.54 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dimethylamino)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[3-(2-fluoro-4-iodophenoxy)propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).