N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C20H22N2O4S — CID 4152424

IUPACN-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOC(CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)OCC
InChIInChI=1S/C20H22N2O4S/c1-3-25-18(26-4-2)12-21-19(23)13-9-10-17-15(11-13)22-20(24)14-7-5-6-8-16(14)27-17/h5-11,18H,3-4,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVXERLMRYLDMHRW-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.53
Rot. Bonds7

About N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4152424) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4152424
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOC(CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)OCC
InChIInChI=1S/C20H22N2O4S/c1-3-25-18(26-4-2)12-21-19(23)13-9-10-17-15(11-13)22-20(24)14-7-5-6-8-16(14)27-17/h5-11,18H,3-4,12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyVXERLMRYLDMHRW-UHFFFAOYSA-N
XLogP3.53
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(2,2-diethoxyethyl)-2-[(2-fluorophenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373863
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
(2E)-N-(2,2-diethoxyethyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46373831
N-[3-(dibutylamino)propyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885161
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
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
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
CID 118373611

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 4152424) is N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CCOC(CNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VXERLMRYLDMHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-25-18(26-4-2)12-21-19(23)13-9-10-17-15(11-13)22-20(24)14-7-5-6-8-16(14)27-17/h5-11,18H,3-4,12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4152424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).