5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

C19H23F2N5O6S — CID 11375194

IUPAC5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC(O)CC(O)CC(N)=O)c2C(N)=O)c(F)c1
InChIInChI=1S/C19H23F2N5O6S/c1-8-2-12(20)11(13(21)3-8)7-32-17-15(16(23)30)18(33-26-17)25-19(31)24-6-10(28)4-9(27)5-14(22)29/h2-3,9-10,27-28H,4-7H2,1H3,(H2,22,29)(H2,23,30)(H2,24,25,31)
InChIKeyLVXHUPVJRYOWOI-UHFFFAOYSA-N
MW487.49 g/mol
LogP0.52
Rot. Bonds11

About 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide

5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 11375194) has the molecular formula C19H23F2N5O6S and a molecular weight of 487.49 g/mol. Its IUPAC name is 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
PubChem CID11375194
Molecular FormulaC19H23F2N5O6S
Molecular Weight487.49 g/mol
Exact Mass487.13
IUPAC Name5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCC(O)CC(O)CC(N)=O)c2C(N)=O)c(F)c1
InChIInChI=1S/C19H23F2N5O6S/c1-8-2-12(20)11(13(21)3-8)7-32-17-15(16(23)30)18(33-26-17)25-19(31)24-6-10(28)4-9(27)5-14(22)29/h2-3,9-10,27-28H,4-7H2,1H3,(H2,22,29)(H2,23,30)(H2,24,25,31)
InChIKeyLVXHUPVJRYOWOI-UHFFFAOYSA-N
XLogP0.52
TPSA189.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 11443585
7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
CID 11421697
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550930
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 11387630
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 141230704
phenyl N-[4-carbamoyl-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamate
CID 11384589
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 68507853
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(2-fluoro-4,6-dimethylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550282
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
5-[4-[bis(2-hydroxypropyl)amino]butylcarbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550129
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 11375194) is 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCC(O)CC(O)CC(N)=O)c2C(N)=O)c(F)c1.
What is the InChIKey of 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is LVXHUPVJRYOWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O6S/c1-8-2-12(20)11(13(21)3-8)7-32-17-15(16(23)30)18(33-26-17)25-19(31)24-6-10(28)4-9(27)5-14(22)29/h2-3,9-10,27-28H,4-7H2,1H3,(H2,22,29)(H2,23,30)(H2,24,25,31).
What are the key properties of 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide?
5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 487.49 g/mol, XLogP of 0.52, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-2,4-dihydroxy-6-oxohexyl)carbamoylamino]-3-[(2,6-difluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 11375194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).