2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

C21H14BrFN4O3S — CID 137419492

IUPAC2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(Br)ccc3s2)cc1F
InChIInChI=1S/C21H14BrFN4O3S/c22-12-4-6-17-15(10-12)26-21(31-17)27-18(28)9-11-3-5-16(14(23)8-11)30-20-13(19(24)29)2-1-7-25-20/h1-8,10H,9H2,(H2,24,29)(H,26,27,28)
InChIKeyFRRNWQOLVOXNQW-UHFFFAOYSA-N
MW501.34 g/mol
LogP4.67
Rot. Bonds6

About 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide

2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 137419492) has the molecular formula C21H14BrFN4O3S and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
PubChem CID137419492
Molecular FormulaC21H14BrFN4O3S
Molecular Weight501.34 g/mol
Exact Mass500.00
IUPAC Name2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(Br)ccc3s2)cc1F
InChIInChI=1S/C21H14BrFN4O3S/c22-12-4-6-17-15(10-12)26-21(31-17)27-18(28)9-11-3-5-16(14(23)8-11)30-20-13(19(24)29)2-1-7-25-20/h1-8,10H,9H2,(H2,24,29)(H,26,27,28)
InChIKeyFRRNWQOLVOXNQW-UHFFFAOYSA-N
XLogP4.67
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[4-[2-[[5-(3,5-dimethylpyrazolidin-4-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 164607382
2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 164607387
2-[4-[2-[[1-(2,2-difluoroethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137408509
2-[2-fluoro-4-[2-oxo-2-[(1-propan-2-ylbenzimidazol-2-yl)amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 137408529
2-[4-[2-[[4-[1-(difluoromethyl)-6-oxo-3-pyridinyl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137408503
2-[2-fluoro-4-[2-oxo-2-[[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 142516274
2-[2-fluoro-4-[2-oxo-2-[[1-(1,2,2-trifluoroethyl)pyrazol-3-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 175514474
2-[4-[2-[[4-[(3R,4E,6Z)-3,8-dimethylnona-4,6,8-trien-4-yl]-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137419318
2-[2-fluoro-4-[2-oxo-2-[[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 137408485
2-[4-[(3-cyano-2-pyridinyl)oxy]-3-methoxyphenyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 137408467
2-[4-[(3-acetyl-2-pyridinyl)oxy]-3-fluorophenyl]-N-(5-pyrazin-2-yl-4H-pyrazol-3-yl)acetamide
CID 164607384
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]benzamide
CID 7500273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (CID 137419492) is 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is NC(=O)c1cccnc1Oc1ccc(CC(=O)Nc2nc3cc(Br)ccc3s2)cc1F.
What is the InChIKey of 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is FRRNWQOLVOXNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O3S/c22-12-4-6-17-15(10-12)26-21(31-17)27-18(28)9-11-3-5-16(14(23)8-11)30-20-13(19(24)29)2-1-7-25-20/h1-8,10H,9H2,(H2,24,29)(H,26,27,28).
What are the key properties of 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 501.34 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 137419492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).