6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C23H21N3OS — CID 6620526

IUPAC6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3cccnc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H21N3OS/c1-3-19-18-11-15(2)6-8-21(18)28-22-9-7-17(12-20(22)26-19)23(27)25-14-16-5-4-10-24-13-16/h4-13H,3,14H2,1-2H3,(H,25,27)
InChIKeyURDKQQIMLBJZOD-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.32
Rot. Bonds4

About 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 6620526) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID6620526
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3cccnc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C23H21N3OS/c1-3-19-18-11-15(2)6-8-21(18)28-22-9-7-17(12-20(22)26-19)23(27)25-14-16-5-4-10-24-13-16/h4-13H,3,14H2,1-2H3,(H,25,27)
InChIKeyURDKQQIMLBJZOD-UHFFFAOYSA-N
XLogP5.32
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 6620526) is 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3cccnc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is URDKQQIMLBJZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-3-19-18-11-15(2)6-8-21(18)28-22-9-7-17(12-20(22)26-19)23(27)25-14-16-5-4-10-24-13-16/h4-13H,3,14H2,1-2H3,(H,25,27).
What are the key properties of 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-methyl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 6620526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).