5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

C22H31FN4O5S — CID 18550282

IUPAC5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(COc2nsc(NC(=O)NCCC(O)CNC(C)(C)C)c2C(=O)O)c(F)c1
InChIInChI=1S/C22H31FN4O5S/c1-12-8-13(2)15(16(23)9-12)11-32-18-17(20(29)30)19(33-27-18)26-21(31)24-7-6-14(28)10-25-22(3,4)5/h8-9,14,25,28H,6-7,10-11H2,1-5H3,(H,29,30)(H2,24,26,31)
InChIKeyWLDAEESJOLENNM-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.44
Rot. Bonds10

About 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid

5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550282) has the molecular formula C22H31FN4O5S and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
PubChem CID18550282
Molecular FormulaC22H31FN4O5S
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
SMILESCc1cc(C)c(COc2nsc(NC(=O)NCCC(O)CNC(C)(C)C)c2C(=O)O)c(F)c1
InChIInChI=1S/C22H31FN4O5S/c1-12-8-13(2)15(16(23)9-12)11-32-18-17(20(29)30)19(33-27-18)26-21(31)24-7-6-14(28)10-25-22(3,4)5/h8-9,14,25,28H,6-7,10-11H2,1-5H3,(H,29,30)(H2,24,26,31)
InChIKeyWLDAEESJOLENNM-UHFFFAOYSA-N
XLogP3.44
TPSA132.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550904
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550007
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550215
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
5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 11375194
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550079
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550546

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid (CID 18550282) is 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is Cc1cc(C)c(COc2nsc(NC(=O)NCCC(O)CNC(C)(C)C)c2C(=O)O)c(F)c1.
What is the InChIKey of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
The InChIKey is WLDAEESJOLENNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O5S/c1-12-8-13(2)15(16(23)9-12)11-32-18-17(20(29)30)19(33-27-18)26-21(31)24-7-6-14(28)10-25-22(3,4)5/h8-9,14,25,28H,6-7,10-11H2,1-5H3,(H,29,30)(H2,24,26,31).
What are the key properties of 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid?
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 3.44, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).