6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H21FN2OS — CID 20851314

IUPAC6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C24H21FN2OS/c1-3-20-19-12-15(2)4-10-22(19)29-23-11-7-17(13-21(23)27-20)24(28)26-14-16-5-8-18(25)9-6-16/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyGXSXIUNHKVXECQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.06
Rot. Bonds4

About 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20851314) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20851314
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccc(C)cc21
InChIInChI=1S/C24H21FN2OS/c1-3-20-19-12-15(2)4-10-22(19)29-23-11-7-17(13-21(23)27-20)24(28)26-14-16-5-8-18(25)9-6-16/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyGXSXIUNHKVXECQ-UHFFFAOYSA-N
XLogP6.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20851314) is 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3ccc(F)cc3)ccc2Sc2ccc(C)cc21.
What is the InChIKey of 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GXSXIUNHKVXECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-3-20-19-12-15(2)4-10-22(19)29-23-11-7-17(13-21(23)27-20)24(28)26-14-16-5-8-18(25)9-6-16/h4-13H,3,14H2,1-2H3,(H,26,28).
What are the key properties of 6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-ethyl-N-[(4-fluorophenyl)methyl]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 6.06, 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]-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20851314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).