N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C22H16N2O4S — CID 4167770

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C22H16N2O4S/c25-21(23-11-13-5-7-17-18(9-13)28-12-27-17)14-6-8-20-16(10-14)24-22(26)15-3-1-2-4-19(15)29-20/h1-10H,11-12H2,(H,23,25)(H,24,26)
InChIKeySZNONFDUQXDTKW-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.06
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4167770) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4167770
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C22H16N2O4S/c25-21(23-11-13-5-7-17-18(9-13)28-12-27-17)14-6-8-20-16(10-14)24-22(26)15-3-1-2-4-19(15)29-20/h1-10H,11-12H2,(H,23,25)(H,24,26)
InChIKeySZNONFDUQXDTKW-UHFFFAOYSA-N
XLogP4.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4092336
N-(1,3-benzodioxol-5-ylmethyl)-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 22434655
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4167770) is N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SZNONFDUQXDTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c25-21(23-11-13-5-7-17-18(9-13)28-12-27-17)14-6-8-20-16(10-14)24-22(26)15-3-1-2-4-19(15)29-20/h1-10H,11-12H2,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4167770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).