N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H19F3N2O2S — CID 143817410

IUPACN-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(F)(F)CCNC(=O)c1ccc2c(c1)N=C(c1ccc(O)cc1F)c1ccccc1S2
InChIInChI=1S/C24H19F3N2O2S/c1-24(26,27)10-11-28-23(31)14-6-9-21-19(12-14)29-22(16-8-7-15(30)13-18(16)25)17-4-2-3-5-20(17)32-21/h2-9,12-13,30H,10-11H2,1H3,(H,28,31)
InChIKeyMMBIZZYNMYBNNM-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.94
Rot. Bonds5

About N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 143817410) has the molecular formula C24H19F3N2O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID143817410
Molecular FormulaC24H19F3N2O2S
Molecular Weight456.49 g/mol
Exact Mass456.11
IUPAC NameN-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(F)(F)CCNC(=O)c1ccc2c(c1)N=C(c1ccc(O)cc1F)c1ccccc1S2
InChIInChI=1S/C24H19F3N2O2S/c1-24(26,27)10-11-28-23(31)14-6-9-21-19(12-14)29-22(16-8-7-15(30)13-18(16)25)17-4-2-3-5-20(17)32-21/h2-9,12-13,30H,10-11H2,1H3,(H,28,31)
InChIKeyMMBIZZYNMYBNNM-UHFFFAOYSA-N
XLogP5.94
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 143817410) is N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(F)(F)CCNC(=O)c1ccc2c(c1)N=C(c1ccc(O)cc1F)c1ccccc1S2.
What is the InChIKey of N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MMBIZZYNMYBNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2S/c1-24(26,27)10-11-28-23(31)14-6-9-21-19(12-14)29-22(16-8-7-15(30)13-18(16)25)17-4-2-3-5-20(17)32-21/h2-9,12-13,30H,10-11H2,1H3,(H,28,31).
What are the key properties of N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorobutyl)-6-(2-fluoro-4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 143817410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).