4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide

C17H23NO4S — CID 110090611

IUPAC4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C17H23NO4S/c19-16(18-15-6-11-23(20,21)13-15)17(7-9-22-10-8-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,19)
InChIKeyQDFDTTVHNARGTA-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.33
Rot. Bonds4

About 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide

4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide (PubChem CID 110090611) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
PubChem CID110090611
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)C1(Cc2ccccc2)CCOCC1
InChIInChI=1S/C17H23NO4S/c19-16(18-15-6-11-23(20,21)13-15)17(7-9-22-10-8-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,19)
InChIKeyQDFDTTVHNARGTA-UHFFFAOYSA-N
XLogP1.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 132779272
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[3-(2-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
CID 129459310
N-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 124999884
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-(4-aminocyclohexyl)-1-benzylcyclopropane-1-carboxamide
CID 119477938
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
N-cyclohexyl-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 110082796
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
2-(dibenzylamino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51140167
N'-(1,1-dioxothiolan-3-yl)-2-phenylacetohydrazide
CID 3805798
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The IUPAC name of 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide (CID 110090611) is 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The canonical SMILES for 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide is O=C(NC1CCS(=O)(=O)C1)C1(Cc2ccccc2)CCOCC1.
What is the InChIKey of 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
The InChIKey is QDFDTTVHNARGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c19-16(18-15-6-11-23(20,21)13-15)17(7-9-22-10-8-17)12-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,18,19).
What are the key properties of 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide?
4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide has a molecular weight of 337.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide is sourced from PubChem (CID 110090611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).