N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide

C17H13BrN4O3S — CID 51118347

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2ncccn2)n1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H13BrN4O3S/c18-11-7-13-14(25-5-4-24-13)8-12(11)22-15(23)6-10-9-26-17(21-10)16-19-2-1-3-20-16/h1-3,7-9H,4-6H2,(H,22,23)
InChIKeyTUYRVWFZHQNCCQ-UHFFFAOYSA-N
MW433.29 g/mol
LogP3.32
Rot. Bonds4

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 51118347) has the molecular formula C17H13BrN4O3S and a molecular weight of 433.29 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide
PubChem CID51118347
Molecular FormulaC17H13BrN4O3S
Molecular Weight433.29 g/mol
Exact Mass431.99
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide
SMILESO=C(Cc1csc(-c2ncccn2)n1)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H13BrN4O3S/c18-11-7-13-14(25-5-4-24-13)8-12(11)22-15(23)6-10-9-26-17(21-10)16-19-2-1-3-20-16/h1-3,7-9H,4-6H2,(H,22,23)
InChIKeyTUYRVWFZHQNCCQ-UHFFFAOYSA-N
XLogP3.32
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 39820857
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 29169894
N-(2,4-dibromophenyl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 24663211
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CID 26737607
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 33141890
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-4-yl]acetamide
CID 53173029
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CID 47852257
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 43069309
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 18189734
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazine-2-carboxamide
CID 26902972
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 16614536

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide (CID 51118347) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide is O=C(Cc1csc(-c2ncccn2)n1)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is TUYRVWFZHQNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3S/c18-11-7-13-14(25-5-4-24-13)8-12(11)22-15(23)6-10-9-26-17(21-10)16-19-2-1-3-20-16/h1-3,7-9H,4-6H2,(H,22,23).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 433.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 51118347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).