2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

C21H16BrN5O3S — CID 60622559

IUPAC2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C21H16BrN5O3S/c22-15-3-1-2-13(6-15)9-27-11-23-21(26-27)25-19(28)8-16-10-31-20(24-16)14-4-5-17-18(7-14)30-12-29-17/h1-7,10-11H,8-9,12H2,(H,25,26,28)
InChIKeyIIHGXIAWYFOQBE-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.12
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide

2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 60622559) has the molecular formula C21H16BrN5O3S and a molecular weight of 498.36 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID60622559
Molecular FormulaC21H16BrN5O3S
Molecular Weight498.36 g/mol
Exact Mass497.02
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
SMILESO=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ncn(Cc2cccc(Br)c2)n1
InChIInChI=1S/C21H16BrN5O3S/c22-15-3-1-2-13(6-15)9-27-11-23-21(26-27)25-19(28)8-16-10-31-20(24-16)14-4-5-17-18(7-14)30-12-29-17/h1-7,10-11H,8-9,12H2,(H,25,26,28)
InChIKeyIIHGXIAWYFOQBE-UHFFFAOYSA-N
XLogP4.12
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041197
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49183473
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid
CID 119217490
N-[1-(aminomethyl)cyclopentyl]-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119567957
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
CID 24684356
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 75375495
N-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide (CID 60622559) is 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)Nc1ncn(Cc2cccc(Br)c2)n1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is IIHGXIAWYFOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O3S/c22-15-3-1-2-13(6-15)9-27-11-23-21(26-27)25-19(28)8-16-10-31-20(24-16)14-4-5-17-18(7-14)30-12-29-17/h1-7,10-11H,8-9,12H2,(H,25,26,28).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide?
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 498.36 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 60622559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).