2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H35FN4O8S — CID 171671705

IUPAC2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC(CN1CCN(C)CC1)NC(=O)Cc1csc(-c2cccc(F)c2)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H27FN4OS.C6H8O7/c1-3-17(13-25-9-7-24(2)8-10-25)22-19(26)12-18-14-27-20(23-18)15-5-4-6-16(21)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3,(H,22,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXEWKGRGBCHQAFP-UHFFFAOYSA-N
MW582.65 g/mol
LogP1.39
Rot. Bonds12

About 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671705) has the molecular formula C26H35FN4O8S and a molecular weight of 582.65 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671705
Molecular FormulaC26H35FN4O8S
Molecular Weight582.65 g/mol
Exact Mass582.22
IUPAC Name2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCC(CN1CCN(C)CC1)NC(=O)Cc1csc(-c2cccc(F)c2)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H27FN4OS.C6H8O7/c1-3-17(13-25-9-7-24(2)8-10-25)22-19(26)12-18-14-27-20(23-18)15-5-4-6-16(21)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3,(H,22,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXEWKGRGBCHQAFP-UHFFFAOYSA-N
XLogP1.39
TPSA180.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671705) is 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is CCC(CN1CCN(C)CC1)NC(=O)Cc1csc(-c2cccc(F)c2)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XEWKGRGBCHQAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS.C6H8O7/c1-3-17(13-25-9-7-24(2)8-10-25)22-19(26)12-18-14-27-20(23-18)15-5-4-6-16(21)11-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,11,14,17H,3,7-10,12-13H2,1-2H3,(H,22,26);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 582.65 g/mol, XLogP of 1.39, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[1-(4-methylpiperazin-1-yl)butan-2-yl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).