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

C23H19FN2OS — CID 20967462

IUPAC6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C23H19FN2OS/c1-2-19-18-5-3-4-6-21(18)28-22-12-9-16(13-20(22)26-19)23(27)25-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3,(H,25,27)
InChIKeyHAGJIQBMVLATFB-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.75
Rot. Bonds4

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

6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20967462) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20967462
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccccc21
InChIInChI=1S/C23H19FN2OS/c1-2-19-18-5-3-4-6-21(18)28-22-12-9-16(13-20(22)26-19)23(27)25-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3,(H,25,27)
InChIKeyHAGJIQBMVLATFB-UHFFFAOYSA-N
XLogP5.75
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12a
CID 42617993
Dibenzothiazepine, 12g
CID 42617996
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[3-(4-Methyl-1-piperazinyl)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 6619376
N-(3-isopropoxypropyl)-6-propyl-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 9550150
N-(3-ethoxypropyl)-6-propyl-3-benzo[b][1,4]benzothiazepinecarboxamide
CID 9550406
11-ethyl-N-(3-methoxypropyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 9551193
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-[3-(Diethylamino)propyl]-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990528

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20967462) is 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccccc21.
What is the InChIKey of 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HAGJIQBMVLATFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c1-2-19-18-5-3-4-6-21(18)28-22-12-9-16(13-20(22)26-19)23(27)25-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3,(H,25,27).
What are the key properties of 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(4-fluorophenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20967462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).