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

C21H23NO4S — CID 42568975

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)C2=C(c3ccccc3)SCCO2)cc1OC
InChIInChI=1S/C21H23NO4S/c1-24-17-9-8-15(14-18(17)25-2)10-11-22-21(23)19-20(27-13-12-26-19)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,23)
InChIKeyTYIFGCUYZPSDPI-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.49
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42568975) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID42568975
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)C2=C(c3ccccc3)SCCO2)cc1OC
InChIInChI=1S/C21H23NO4S/c1-24-17-9-8-15(14-18(17)25-2)10-11-22-21(23)19-20(27-13-12-26-19)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,23)
InChIKeyTYIFGCUYZPSDPI-UHFFFAOYSA-N
XLogP3.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzoic acid
CID 785993
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111213306
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[3-chloro-4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554103
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
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CID 41327613
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
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CID 110648760
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 74250771
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42568975) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is COc1ccc(CCNC(=O)C2=C(c3ccccc3)SCCO2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is TYIFGCUYZPSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-24-17-9-8-15(14-18(17)25-2)10-11-22-21(23)19-20(27-13-12-26-19)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42568975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).