3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C20H26F2N4O4S — CID 18550146

IUPAC3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCN(C)CCCCCCNC(=O)Nc1snc(OCc2ccc(F)cc2F)c1C(=O)O
InChIInChI=1S/C20H26F2N4O4S/c1-26(2)10-6-4-3-5-9-23-20(29)24-18-16(19(27)28)17(25-31-18)30-12-13-7-8-14(21)11-15(13)22/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,27,28)(H2,23,24,29)
InChIKeyNACPBKGXEITLIC-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.94
Rot. Bonds12

About 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550146) has the molecular formula C20H26F2N4O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID18550146
Molecular FormulaC20H26F2N4O4S
Molecular Weight456.52 g/mol
Exact Mass456.16
IUPAC Name3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCN(C)CCCCCCNC(=O)Nc1snc(OCc2ccc(F)cc2F)c1C(=O)O
InChIInChI=1S/C20H26F2N4O4S/c1-26(2)10-6-4-3-5-9-23-20(29)24-18-16(19(27)28)17(25-31-18)30-12-13-7-8-14(21)11-15(13)22/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,27,28)(H2,23,24,29)
InChIKeyNACPBKGXEITLIC-UHFFFAOYSA-N
XLogP3.94
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
3-[(2,5-difluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550353
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550555
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550546
5-[[7-(dimethylamino)-6-hydroxyheptyl]carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550514
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18550146) is 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is CN(C)CCCCCCNC(=O)Nc1snc(OCc2ccc(F)cc2F)c1C(=O)O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is NACPBKGXEITLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O4S/c1-26(2)10-6-4-3-5-9-23-20(29)24-18-16(19(27)28)17(25-31-18)30-12-13-7-8-14(21)11-15(13)22/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,27,28)(H2,23,24,29).
What are the key properties of 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).