6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C23H19FN2OS — CID 58872012

IUPAC6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C23H19FN2OS/c1-2-12-25-23(27)16-10-11-21-19(14-16)26-22(15-6-5-7-17(24)13-15)18-8-3-4-9-20(18)28-21/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeyYEGNJTFFYKZYQC-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.60
Rot. Bonds4

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

6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872012) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872012
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C23H19FN2OS/c1-2-12-25-23(27)16-10-11-21-19(14-16)26-22(15-6-5-7-17(24)13-15)18-8-3-4-9-20(18)28-21/h3-11,13-14H,2,12H2,1H3,(H,25,27)
InChIKeyYEGNJTFFYKZYQC-UHFFFAOYSA-N
XLogP5.60
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 ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872012) is 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is YEGNJTFFYKZYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c1-2-12-25-23(27)16-10-11-21-19(14-16)26-22(15-6-5-7-17(24)13-15)18-8-3-4-9-20(18)28-21/h3-11,13-14H,2,12H2,1H3,(H,25,27).
What are the key properties of 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).