N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide

C16H20N2O4S — CID 51983168

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCSC1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O4S/c1-11(17-15(19)10-18-5-8-23-16(18)20)12-3-4-13-14(9-12)22-7-2-6-21-13/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyHPOZLGAZCGXZNE-NSHDSACASA-N
MW336.41 g/mol
LogP2.19
Rot. Bonds4

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide (PubChem CID 51983168) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
PubChem CID51983168
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCSC1=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O4S/c1-11(17-15(19)10-18-5-8-23-16(18)20)12-3-4-13-14(9-12)22-7-2-6-21-13/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19)/t11-/m0/s1
InChIKeyHPOZLGAZCGXZNE-NSHDSACASA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55593927
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propanamide
CID 39497534
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]propanamide
CID 98407151
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 47024062
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 18140277
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 18125238
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[3-(2-methylpropanoyl)indol-1-yl]acetamide
CID 95081109
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide (CID 51983168) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide is C[C@H](NC(=O)CN1CCSC1=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
The InChIKey is HPOZLGAZCGXZNE-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11(17-15(19)10-18-5-8-23-16(18)20)12-3-4-13-14(9-12)22-7-2-6-21-13/h3-4,9,11H,2,5-8,10H2,1H3,(H,17,19)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide has a molecular weight of 336.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide is sourced from PubChem (CID 51983168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).