3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide

C20H22BrF2N5O5S — CID 143098095

IUPAC3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCC(O)C(=O)N1CCCC1
InChIInChI=1S/C20H22BrF2N5O5S/c21-10-7-12(22)11(13(23)8-10)9-33-17-15(16(24)30)18(34-27-17)26-20(32)25-4-3-14(29)19(31)28-5-1-2-6-28/h7-8,14,29H,1-6,9H2,(H2,24,30)(H2,25,26,32)
InChIKeyJWCYRNBYZUSRAM-UHFFFAOYSA-N
MW562.39 g/mol
LogP2.36
Rot. Bonds9

About 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 143098095) has the molecular formula C20H22BrF2N5O5S and a molecular weight of 562.39 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID143098095
Molecular FormulaC20H22BrF2N5O5S
Molecular Weight562.39 g/mol
Exact Mass561.05
IUPAC Name3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCC(O)C(=O)N1CCCC1
InChIInChI=1S/C20H22BrF2N5O5S/c21-10-7-12(22)11(13(23)8-10)9-33-17-15(16(24)30)18(34-27-17)26-20(32)25-4-3-14(29)19(31)28-5-1-2-6-28/h7-8,14,29H,1-6,9H2,(H2,24,30)(H2,25,26,32)
InChIKeyJWCYRNBYZUSRAM-UHFFFAOYSA-N
XLogP2.36
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.39
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3,5-dihydroxyheptanoic acid
CID 11421697
CID 176945054
CID 176945054
4-[[3-[(4-bromo-2,6-difluorophenyl)methoxy]-4-carbamoyl-1,2-thiazol-5-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 11443585
bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
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-[4-[[4-carbamoyl-3-[(4-chloro-2,6-difluorophenyl)methoxy]-1,2-thiazol-5-yl]carbamoylamino]-2-hydroxybutanoyl]-1,3-oxazolidine-4-carboxylic acid
CID 11478581
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 141230704
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide (CID 143098095) is 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCC(O)C(=O)N1CCCC1.
What is the InChIKey of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is JWCYRNBYZUSRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2N5O5S/c21-10-7-12(22)11(13(23)8-10)9-33-17-15(16(24)30)18(34-27-17)26-20(32)25-4-3-14(29)19(31)28-5-1-2-6-28/h7-8,14,29H,1-6,9H2,(H2,24,30)(H2,25,26,32).
What are the key properties of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 562.39 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(3-hydroxy-4-oxo-4-pyrrolidin-1-ylbutyl)carbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 143098095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).