2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide

C21H19BrN2O5S — CID 55388150

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)Cc3cc4c(cc3Br)OCCO4)n2)c1
InChIInChI=1S/C21H19BrN2O5S/c1-26-13-3-4-17(27-2)14(9-13)16-11-30-21(23-16)24-20(25)8-12-7-18-19(10-15(12)22)29-6-5-28-18/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24,25)
InChIKeyUTCPGYJRCTWRPE-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.54
Rot. Bonds6

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 55388150) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID55388150
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)Cc3cc4c(cc3Br)OCCO4)n2)c1
InChIInChI=1S/C21H19BrN2O5S/c1-26-13-3-4-17(27-2)14(9-13)16-11-30-21(23-16)24-20(25)8-12-7-18-19(10-15(12)22)29-6-5-28-18/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24,25)
InChIKeyUTCPGYJRCTWRPE-UHFFFAOYSA-N
XLogP4.54
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 2531414
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555291
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 55388449
2-(2,4-dimethoxyphenyl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55723018
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838788
3-cyclopentyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 8873226
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5219831
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044812
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119679935
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950691

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide (CID 55388150) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide is COc1ccc(OC)c(-c2csc(NC(=O)Cc3cc4c(cc3Br)OCCO4)n2)c1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is UTCPGYJRCTWRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-26-13-3-4-17(27-2)14(9-13)16-11-30-21(23-16)24-20(25)8-12-7-18-19(10-15(12)22)29-6-5-28-18/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,23,24,25).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 491.36 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 55388150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).