N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

C20H14N8OS — CID 122290573

IUPACN-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C20H14N8OS/c29-20(13-2-7-16-17(10-13)27-30-26-16)25-15-5-3-14(4-6-15)24-18-11-19(22-12-21-18)28-9-1-8-23-28/h1-12H,(H,25,29)(H,21,22,24)
InChIKeyUAZHUGIZILHILZ-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.66
Rot. Bonds5

About N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 122290573) has the molecular formula C20H14N8OS and a molecular weight of 414.45 g/mol. Its IUPAC name is N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID122290573
Molecular FormulaC20H14N8OS
Molecular Weight414.45 g/mol
Exact Mass414.10
IUPAC NameN-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1ccc2nsnc2c1
InChIInChI=1S/C20H14N8OS/c29-20(13-2-7-16-17(10-13)27-30-26-16)25-15-5-3-14(4-6-15)24-18-11-19(22-12-21-18)28-9-1-8-23-28/h1-12H,(H,25,29)(H,21,22,24)
InChIKeyUAZHUGIZILHILZ-UHFFFAOYSA-N
XLogP3.66
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide
CID 122290660
3-(4-fluorophenoxy)-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290727
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122290654
4-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-thiazole-5-carboxamide
CID 122290710
1-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]triazole-4-carboxamide
CID 122290639
2-pyrazol-1-yl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122290694
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122317139
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 122292016
N-(6-piperidin-1-ylpyrimidin-4-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 90544561
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
1-methyl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122290696

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 122290573) is N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1ccc2nsnc2c1.
What is the InChIKey of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is UAZHUGIZILHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8OS/c29-20(13-2-7-16-17(10-13)27-30-26-16)25-15-5-3-14(4-6-15)24-18-11-19(22-12-21-18)28-9-1-8-23-28/h1-12H,(H,25,29)(H,21,22,24).
What are the key properties of N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 122290573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).