N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide

C17H20N2O4S — CID 31983958

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
SMILESCc1csc(=O)n1CCC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H20N2O4S/c1-12-11-24-17(21)19(12)8-7-16(20)18(2)9-13-10-22-14-5-3-4-6-15(14)23-13/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyITNDBKULJDYFAR-CYBMUJFWSA-N
MW348.42 g/mol
LogP1.91
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide (PubChem CID 31983958) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
PubChem CID31983958
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
SMILESCc1csc(=O)n1CCC(=O)N(C)C[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H20N2O4S/c1-12-11-24-17(21)19(12)8-7-16(20)18(2)9-13-10-22-14-5-3-4-6-15(14)23-13/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1
InChIKeyITNDBKULJDYFAR-CYBMUJFWSA-N
XLogP1.91
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 9467255
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylpropanamide
CID 55379554
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-thiophen-2-ylbutanamide
CID 9465275
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 64679217
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-thiophen-3-ylacetamide
CID 51144825
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-(4-methylphenoxy)acetamide
CID 51873142
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-thiomorpholin-4-ylacetamide
CID 94028349
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,2-trimethylpropanamide
CID 81489682
N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605579
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4789351
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide (CID 31983958) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide is Cc1csc(=O)n1CCC(=O)N(C)C[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide?
The InChIKey is ITNDBKULJDYFAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12-11-24-17(21)19(12)8-7-16(20)18(2)9-13-10-22-14-5-3-4-6-15(14)23-13/h3-6,11,13H,7-10H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide has a molecular weight of 348.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide is sourced from PubChem (CID 31983958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).