N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide

C21H18N4O3S — CID 55699318

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
SMILESCC1=NN(c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)CC1
InChIInChI=1S/C21H18N4O3S/c1-13-8-9-25(24-13)16-5-2-14(3-6-16)20(26)23-21-22-17(11-29-21)15-4-7-18-19(10-15)28-12-27-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,26)
InChIKeyCTQPGHHVAIKXPJ-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.38
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide (PubChem CID 55699318) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
PubChem CID55699318
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
SMILESCC1=NN(c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)CC1
InChIInChI=1S/C21H18N4O3S/c1-13-8-9-25(24-13)16-5-2-14(3-6-16)20(26)23-21-22-17(11-29-21)15-4-7-18-19(10-15)28-12-27-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,26)
InChIKeyCTQPGHHVAIKXPJ-UHFFFAOYSA-N
XLogP4.38
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 24569753
N-(1,3-benzodioxol-5-yl)-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 46487660
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 24569739
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
CID 5080818
4-(2-amino-2-oxoethoxy)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 17433671
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
methyl 2-[2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 47055689
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-(tetrazol-1-yl)benzamide
CID 4802425
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 30734052
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide (CID 55699318) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide is CC1=NN(c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)CC1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
The InChIKey is CTQPGHHVAIKXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-8-9-25(24-13)16-5-2-14(3-6-16)20(26)23-21-22-17(11-29-21)15-4-7-18-19(10-15)28-12-27-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,23,26).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide has a molecular weight of 406.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide is sourced from PubChem (CID 55699318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).