N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

C21H20N2O3S — CID 4789351

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O3S/c1-23(12-17-13-25-18-9-5-6-10-19(18)26-17)20(24)11-16-14-27-21(22-16)15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3
InChIKeyITDQIPBSQUGUSZ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.65
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (PubChem CID 4789351) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
PubChem CID4789351
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
SMILESCN(CC1COc2ccccc2O1)C(=O)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O3S/c1-23(12-17-13-25-18-9-5-6-10-19(18)26-17)20(24)11-16-14-27-21(22-16)15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3
InChIKeyITDQIPBSQUGUSZ-UHFFFAOYSA-N
XLogP3.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062
N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 42918160
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-thiophen-3-ylacetamide
CID 51144825
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylmethanamine
CID 39895302
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-methylacetamide
CID 99994544
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
CID 137264861
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)acetamide
CID 42937713
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(3-methoxyphenyl)-N-methylacetamide
CID 93239749
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide (CID 4789351) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is CN(CC1COc2ccccc2O1)C(=O)Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is ITDQIPBSQUGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-23(12-17-13-25-18-9-5-6-10-19(18)26-17)20(24)11-16-14-27-21(22-16)15-7-3-2-4-8-15/h2-10,14,17H,11-13H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 4789351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).