N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

C20H17BrN2O3S — CID 38041197

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C20H17BrN2O3S/c1-23(10-13-5-6-17-18(7-13)26-12-25-17)19(24)9-16-11-27-20(22-16)14-3-2-4-15(21)8-14/h2-8,11H,9-10,12H2,1H3
InChIKeyXBOAGMZXSOQAIC-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.50
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 38041197) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID38041197
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C20H17BrN2O3S/c1-23(10-13-5-6-17-18(7-13)26-12-25-17)19(24)9-16-11-27-20(22-16)14-3-2-4-15(21)8-14/h2-8,11H,9-10,12H2,1H3
InChIKeyXBOAGMZXSOQAIC-UHFFFAOYSA-N
XLogP4.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 26973129
N-(3-amino-2,2-dimethylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119656281
N-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 112773596
methyl 2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580499
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55369025
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 60622718
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084068
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-cyclopentyl-N-propan-2-ylacetamide
CID 56517769
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (CID 38041197) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is CN(Cc1ccc2c(c1)OCO2)C(=O)Cc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is XBOAGMZXSOQAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-23(10-13-5-6-17-18(7-13)26-12-25-17)19(24)9-16-11-27-20(22-16)14-3-2-4-15(21)8-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 445.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 38041197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).