2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide

C19H21NO3S — CID 28560327

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc([C@H](C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO3S/c1-13(15-4-6-16(24-2)7-5-15)20-19(21)12-14-3-8-17-18(11-14)23-10-9-22-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyXDVBQBKHTQTSRK-ZDUSSCGKSA-N
MW343.45 g/mol
LogP3.60
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 28560327) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID28560327
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc([C@H](C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO3S/c1-13(15-4-6-16(24-2)7-5-15)20-19(21)12-14-3-8-17-18(11-14)23-10-9-22-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,21)/t13-/m0/s1
InChIKeyXDVBQBKHTQTSRK-ZDUSSCGKSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 8595277
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 42988814
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 51177669
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 99866264

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide (CID 28560327) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc([C@H](C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is XDVBQBKHTQTSRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13(15-4-6-16(24-2)7-5-15)20-19(21)12-14-3-8-17-18(11-14)23-10-9-22-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 28560327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).