5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H26N2O6S — CID 98207811

IUPAC5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H26N2O6S/c1-20(22-11-13-26-27(18-22)39-16-15-38-26)32-30(34)23-12-14-29-25(17-23)33(19-21-7-3-2-4-8-21)31(35)24-9-5-6-10-28(24)40(29,36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,32,34)/t20-/m1/s1
InChIKeyFROUNXUDDBBSRT-HXUWFJFHSA-N
MW554.62 g/mol
LogP4.94
Rot. Bonds5

About 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 98207811) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID98207811
Molecular FormulaC31H26N2O6S
Molecular Weight554.62 g/mol
Exact Mass554.15
IUPAC Name5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C31H26N2O6S/c1-20(22-11-13-26-27(18-22)39-16-15-38-26)32-30(34)23-12-14-29-25(17-23)33(19-21-7-3-2-4-8-21)31(35)24-9-5-6-10-28(24)40(29,36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,32,34)/t20-/m1/s1
InChIKeyFROUNXUDDBBSRT-HXUWFJFHSA-N
XLogP4.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

5-benzyl-6,11,11-trioxo-N-[(1R)-1-phenylethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663254
5-benzyl-N-[3-[bis(2-methylpropyl)amino]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255510
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-9-oxofluorene-2-carboxamide
CID 16613066
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
CID 46258964
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 133167509
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55738993
N-butyl-5-[(4-fluorophenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861195
5-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861183
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
(2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657044

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 98207811) is 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FROUNXUDDBBSRT-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-20(22-11-13-26-27(18-22)39-16-15-38-26)32-30(34)23-12-14-29-25(17-23)33(19-21-7-3-2-4-8-21)31(35)24-9-5-6-10-28(24)40(29,36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,32,34)/t20-/m1/s1.
What are the key properties of 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 98207811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).