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

C26H21FN6O3S — CID 164607387

IUPAC2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESCc1[nH]nc(-c2ccc3sc(NC(=O)Cc4ccc(Oc5ncccc5C(N)=O)c(F)c4)nc3c2)c1C
InChIInChI=1S/C26H21FN6O3S/c1-13-14(2)32-33-23(13)16-6-8-21-19(12-16)30-26(37-21)31-22(34)11-15-5-7-20(18(27)10-15)36-25-17(24(28)35)4-3-9-29-25/h3-10,12H,11H2,1-2H3,(H2,28,35)(H,32,33)(H,30,31,34)
InChIKeyMUJNPSWEHOCCKY-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.91
Rot. Bonds7

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

2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide (PubChem CID 164607387) has the molecular formula C26H21FN6O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
PubChem CID164607387
Molecular FormulaC26H21FN6O3S
Molecular Weight516.56 g/mol
Exact Mass516.14
IUPAC Name2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
SMILESCc1[nH]nc(-c2ccc3sc(NC(=O)Cc4ccc(Oc5ncccc5C(N)=O)c(F)c4)nc3c2)c1C
InChIInChI=1S/C26H21FN6O3S/c1-13-14(2)32-33-23(13)16-6-8-21-19(12-16)30-26(37-21)31-22(34)11-15-5-7-20(18(27)10-15)36-25-17(24(28)35)4-3-9-29-25/h3-10,12H,11H2,1-2H3,(H2,28,35)(H,32,33)(H,30,31,34)
InChIKeyMUJNPSWEHOCCKY-UHFFFAOYSA-N
XLogP4.91
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 137419492
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-[[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-[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-[(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-[[1-(1,2,2-trifluoroethyl)pyrazol-3-yl]amino]ethyl]phenoxy]pyridine-3-carboxamide
CID 175514474
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-[[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
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 115610032
2-[2-fluoro-4-[2-[[7-(2-hydroxy-2-methylpropoxy)-2,3-dihydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-oxoethyl]phenoxy]pyridine-3-carboxamide
CID 170186887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The IUPAC name of 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) is 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is Cc1[nH]nc(-c2ccc3sc(NC(=O)Cc4ccc(Oc5ncccc5C(N)=O)c(F)c4)nc3c2)c1C.
What is the InChIKey of 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
The InChIKey is MUJNPSWEHOCCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S/c1-13-14(2)32-33-23(13)16-6-8-21-19(12-16)30-26(37-21)31-22(34)11-15-5-7-20(18(27)10-15)36-25-17(24(28)35)4-3-9-29-25/h3-10,12H,11H2,1-2H3,(H2,28,35)(H,32,33)(H,30,31,34).
What are the key properties of 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide?
2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[5-(4,5-dimethyl-1H-pyrazol-3-yl)-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-fluorophenoxy]pyridine-3-carboxamide is sourced from PubChem (CID 164607387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).