2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

C24H27N3O3S — CID 78787861

IUPAC2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCCN(Cc1csc(CC(=O)Nc2ccccc2C)n1)CC1COc2ccccc2O1
InChIInChI=1S/C24H27N3O3S/c1-3-27(14-19-15-29-21-10-6-7-11-22(21)30-19)13-18-16-31-24(25-18)12-23(28)26-20-9-5-4-8-17(20)2/h4-11,16,19H,3,12-15H2,1-2H3,(H,26,28)
InChIKeyTWPLGXGSSVESES-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.29
Rot. Bonds8

About 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 78787861) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID78787861
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
SMILESCCN(Cc1csc(CC(=O)Nc2ccccc2C)n1)CC1COc2ccccc2O1
InChIInChI=1S/C24H27N3O3S/c1-3-27(14-19-15-29-21-10-6-7-11-22(21)30-19)13-18-16-31-24(25-18)12-23(28)26-20-9-5-4-8-17(20)2/h4-11,16,19H,3,12-15H2,1-2H3,(H,26,28)
InChIKeyTWPLGXGSSVESES-UHFFFAOYSA-N
XLogP4.29
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-N-(2-methylphenyl)acetamide
CID 78787865
N-(2-methylphenyl)-2-[4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78828748
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047807
6-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 42894684
2-[4-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78817863
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 42927097
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 94030335
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-methylphenyl)propanamide
CID 45154761
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 4780773
2-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]pyridine-3-carboxylic acid
CID 138003749
2-[4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 78826443
2-[2-(methoxymethyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 110374734

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (CID 78787861) is 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is CCN(Cc1csc(CC(=O)Nc2ccccc2C)n1)CC1COc2ccccc2O1.
What is the InChIKey of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is TWPLGXGSSVESES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-27(14-19-15-29-21-10-6-7-11-22(21)30-19)13-18-16-31-24(25-18)12-23(28)26-20-9-5-4-8-17(20)2/h4-11,16,19H,3,12-15H2,1-2H3,(H,26,28).
What are the key properties of 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?
2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 437.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 78787861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).