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

C22H16N4O3S — CID 72720049

IUPACN-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O3S/c27-21(15-5-8-19-20(10-15)29-13-28-19)24-16-6-3-14(4-7-16)18-12-30-22(26-18)25-17-2-1-9-23-11-17/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyNZSLFODPFCXGQN-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.93
Rot. Bonds5

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

N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 72720049) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID72720049
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC NameN-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H16N4O3S/c27-21(15-5-8-19-20(10-15)29-13-28-19)24-16-6-3-14(4-7-16)18-12-30-22(26-18)25-17-2-1-9-23-11-17/h1-12H,13H2,(H,24,27)(H,25,26)
InChIKeyNZSLFODPFCXGQN-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-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110492864
N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1H-indole-5-carboxamide
CID 72720070
3-fluoro-4-methoxy-N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 73168622
2,6-difluoro-N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 72720053
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42764774
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8533850
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932
N,4-dipyridin-3-yl-1,3-thiazol-2-amine
CID 2215784
N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110317677
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carbohydrazide
CID 11740089
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492822

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 72720049) is N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NZSLFODPFCXGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-21(15-5-8-19-20(10-15)29-13-28-19)24-16-6-3-14(4-7-16)18-12-30-22(26-18)25-17-2-1-9-23-11-17/h1-12H,13H2,(H,24,27)(H,25,26).
What are the key properties of N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]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-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 72720049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).