N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide

C17H20N2O5S — CID 2148327

IUPACN-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
SMILESCC[C@H]1S[C@H](CC)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H20N2O5S/c1-3-13-16(21)19(17(22)14(4-2)25-13)8-15(20)18-10-5-6-11-12(7-10)24-9-23-11/h5-7,13-14H,3-4,8-9H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyCSQQBEMRVOAXTG-ZIAGYGMSSA-N
MW364.42 g/mol
LogP2.01
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide (PubChem CID 2148327) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
PubChem CID2148327
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide
SMILESCC[C@H]1S[C@H](CC)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C17H20N2O5S/c1-3-13-16(21)19(17(22)14(4-2)25-13)8-15(20)18-10-5-6-11-12(7-10)24-9-23-11/h5-7,13-14H,3-4,8-9H2,1-2H3,(H,18,20)/t13-,14-/m1/s1
InChIKeyCSQQBEMRVOAXTG-ZIAGYGMSSA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4160363
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270
2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)-N-(3-methylphenyl)acetamide
CID 3398584
N-(1,3-benzodioxol-5-yl)-2-[4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4799354
2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 2148307
N-(1,3-benzodioxol-5-yl)-2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1419014
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 43816330
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
ethyl 4-[[2-[(2S,6S)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]benzoate
CID 7172834
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 127347117

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide (CID 2148327) is N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide is CC[C@H]1S[C@H](CC)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide?
The InChIKey is CSQQBEMRVOAXTG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-13-16(21)19(17(22)14(4-2)25-13)8-15(20)18-10-5-6-11-12(7-10)24-9-23-11/h5-7,13-14H,3-4,8-9H2,1-2H3,(H,18,20)/t13-,14-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide has a molecular weight of 364.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]acetamide is sourced from PubChem (CID 2148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).