2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide

C21H22BrFN4O2S — CID 123693630

IUPAC2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESCCc1cc(CN(C)C(=O)c2ccc(F)cc2C(C)Oc2cc(Br)cnc2N)sn1
InChIInChI=1S/C21H22BrFN4O2S/c1-4-15-9-16(30-26-15)11-27(3)21(28)17-6-5-14(23)8-18(17)12(2)29-19-7-13(22)10-25-20(19)24/h5-10,12H,4,11H2,1-3H3,(H2,24,25)
InChIKeyRAHIRCJTMIEQJX-UHFFFAOYSA-N
MW493.40 g/mol
LogP5.00
Rot. Bonds7

About 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide

2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide (PubChem CID 123693630) has the molecular formula C21H22BrFN4O2S and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide
PubChem CID123693630
Molecular FormulaC21H22BrFN4O2S
Molecular Weight493.40 g/mol
Exact Mass492.06
IUPAC Name2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide
SMILESCCc1cc(CN(C)C(=O)c2ccc(F)cc2C(C)Oc2cc(Br)cnc2N)sn1
InChIInChI=1S/C21H22BrFN4O2S/c1-4-15-9-16(30-26-15)11-27(3)21(28)17-6-5-14(23)8-18(17)12(2)29-19-7-13(22)10-25-20(19)24/h5-10,12H,4,11H2,1-3H3,(H2,24,25)
InChIKeyRAHIRCJTMIEQJX-UHFFFAOYSA-N
XLogP5.00
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-[(2-amino-5-iodo-3-pyridinyl)oxy]ethyl]-4-fluoro-N-methyl-N-(2H-triazol-4-ylmethyl)benzamide
CID 149091650
(1E)-N-[2-[[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]-methylamino]ethoxy]prop-2-enimidoyl cyanide
CID 129268655
5-bromo-3-[(1R)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395746
5-bromo-3-[(1S)-1-(2-chloro-5-fluorophenyl)ethoxy]pyridin-2-amine
CID 129395748
methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate;methyl 2-[(1R)-1-[[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]ethyl]-4-fluorobenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160668295
2-[(1R)-1-[[5-bromo-2-(diacetylamino)-3-pyridinyl]oxy]ethyl]-N-[(5-cyano-1-methylpyrazol-3-yl)methyl]-4-fluoro-N-methylbenzamide
CID 134950184
2-[(1R)-1-[(2-amino-5-methyl-3-pyridinyl)oxy]ethyl]-N-[[5-cyano-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 163416145
2-[1-[(2-amino-5-ethyl-3-pyridinyl)oxy]ethyl]-N-[(1-cyclobutyl-4,5-dihydrotriazol-4-yl)methyl]-4-fluoro-N-methylbenzamide
CID 123605254
5-bromo-3-[1-[4-chloro-2-(dimethylamino)-5-fluorophenyl]ethoxy]pyridin-2-amine
CID 118555269
5-bromo-3-[(1R)-1-(6-fluoro-1,3-benzothiazol-4-yl)ethoxy]pyridin-2-amine
CID 124675134
5-bromo-3-[1-(2-methoxyphenyl)ethoxy]pyridin-2-amine
CID 170429337
5-bromo-3-[(1R)-1-(6-fluoroquinolin-8-yl)ethoxy]pyridin-2-amine
CID 124675155

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide (CID 123693630) is 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide is CCc1cc(CN(C)C(=O)c2ccc(F)cc2C(C)Oc2cc(Br)cnc2N)sn1.
What is the InChIKey of 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide?
The InChIKey is RAHIRCJTMIEQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2S/c1-4-15-9-16(30-26-15)11-27(3)21(28)17-6-5-14(23)8-18(17)12(2)29-19-7-13(22)10-25-20(19)24/h5-10,12H,4,11H2,1-3H3,(H2,24,25).
What are the key properties of 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide?
2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide has a molecular weight of 493.40 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-N-[(3-ethyl-1,2-thiazol-5-yl)methyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 123693630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).