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

C20H18N2O5S — CID 20954955

IUPACN-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1)C1=CSCCO1
InChIInChI=1S/C20H18N2O5S/c23-19(21-10-13-4-5-16-17(8-13)27-12-26-16)14-2-1-3-15(9-14)22-20(24)18-11-28-7-6-25-18/h1-5,8-9,11H,6-7,10,12H2,(H,21,23)(H,22,24)
InChIKeyMAMCXEPHIZJVTM-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.89
Rot. Bonds5

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

N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954955) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954955
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESO=C(Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1)C1=CSCCO1
InChIInChI=1S/C20H18N2O5S/c23-19(21-10-13-4-5-16-17(8-13)27-12-26-16)14-2-1-3-15(9-14)22-20(24)18-11-28-7-6-25-18/h1-5,8-9,11H,6-7,10,12H2,(H,21,23)(H,22,24)
InChIKeyMAMCXEPHIZJVTM-UHFFFAOYSA-N
XLogP2.89
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955024
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954974
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430226
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055244
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954955) is N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is O=C(Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1)C1=CSCCO1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is MAMCXEPHIZJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c23-19(21-10-13-4-5-16-17(8-13)27-12-26-16)14-2-1-3-15(9-14)22-20(24)18-11-28-7-6-25-18/h1-5,8-9,11H,6-7,10,12H2,(H,21,23)(H,22,24).
What are the key properties of N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).