N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

C22H16N4O3S — CID 110492864

IUPACN-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O3S/c27-21(15-1-6-19-20(11-15)29-13-28-19)24-16-2-4-17(5-3-16)25-22-26-18(12-30-22)14-7-9-23-10-8-14/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyNHKMCOOOZQMBFD-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.93
Rot. Bonds5

About N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110492864) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110492864
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O3S/c27-21(15-1-6-19-20(11-15)29-13-28-19)24-16-2-4-17(5-3-16)25-22-26-18(12-30-22)14-7-9-23-10-8-14/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyNHKMCOOOZQMBFD-UHFFFAOYSA-N
XLogP4.93
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 72720049
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822
4-tert-butyl-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492839
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774
3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904
4-(dimethylsulfamoyl)-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492854
2-(1,3-benzodioxol-5-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 41107723
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8533850
4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
CID 3513785
2-fluoro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492826
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carbohydrazide
CID 11740089
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide (CID 110492864) is N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NHKMCOOOZQMBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(15-1-6-19-20(11-15)29-13-28-19)24-16-2-4-17(5-3-16)25-22-26-18(12-30-22)14-7-9-23-10-8-14/h1-12H,13H2,(H,24,27)(H,25,26).
What are the key properties of N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110492864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).