N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

C18H16N2O3S — CID 9467149

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H16N2O3S/c1-20(9-13-10-22-15-4-2-3-5-16(15)23-13)18(21)12-6-7-14-17(8-12)24-11-19-14/h2-8,11,13H,9-10H2,1H3/t13-/m1/s1
InChIKeyMMCBOWCHXOLQPD-CYBMUJFWSA-N
MW340.40 g/mol
LogP3.21
Rot. Bonds3

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 9467149) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID9467149
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C18H16N2O3S/c1-20(9-13-10-22-15-4-2-3-5-16(15)23-13)18(21)12-6-7-14-17(8-12)24-11-19-14/h2-8,11,13H,9-10H2,1H3/t13-/m1/s1
InChIKeyMMCBOWCHXOLQPD-CYBMUJFWSA-N
XLogP3.21
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methoxy-N,4-dimethylbenzamide
CID 51230534
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975
4-(benzimidazol-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 40791013
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4,6-dimethyl-2-pyridinyl)-N-methylbenzamide
CID 125177128
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413957
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-pyrimidin-5-ylpyridine-3-carboxamide
CID 95220189
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-[2-hydroxyethyl(methyl)amino]-N-methylpyridine-3-carboxamide
CID 56746018
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 43009595

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide (CID 9467149) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is MMCBOWCHXOLQPD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-20(9-13-10-22-15-4-2-3-5-16(15)23-13)18(21)12-6-7-14-17(8-12)24-11-19-14/h2-8,11,13H,9-10H2,1H3/t13-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 9467149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).