N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C16H20N2O4S — CID 22553951

IUPACN-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1
InChIInChI=1S/C16H20N2O4S/c1-11-14(23-9-8-22-11)16(20)18-13-5-3-4-12(10-13)15(19)17-6-7-21-2/h3-5,10H,6-9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZJUDEFYBZSWAQY-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.00
Rot. Bonds6

About N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553951) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553951
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1
InChIInChI=1S/C16H20N2O4S/c1-11-14(23-9-8-22-11)16(20)18-13-5-3-4-12(10-13)15(19)17-6-7-21-2/h3-5,10H,6-9H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyZJUDEFYBZSWAQY-UHFFFAOYSA-N
XLogP2.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-{4-[(Prop-2-EN-1-YL)carbamoyl]phenyl}-5,6-dihydro-1,4-oxathiine-2-carboxamide
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N-{3-[(isopropylamino)carbonyl]phenyl}-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
CID 22553945
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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553951) is N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COCCNC(=O)c1cccc(NC(=O)C2=C(C)OCCS2)c1.
What is the InChIKey of N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is ZJUDEFYBZSWAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-14(23-9-8-22-11)16(20)18-13-5-3-4-12(10-13)15(19)17-6-7-21-2/h3-5,10H,6-9H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethylcarbamoyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).