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

C26H24FN3OS — CID 58872140

IUPACN-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C26H24FN3OS/c27-20-9-7-8-18(16-20)25-21-10-3-4-11-23(21)32-24-13-12-19(17-22(24)28-25)26(31)29-30-14-5-1-2-6-15-30/h3-4,7-13,16-17H,1-2,5-6,14-15H2,(H,29,31)
InChIKeyJOLYEBOUJUSGCV-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.98
Rot. Bonds3

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

N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872140) has the molecular formula C26H24FN3OS and a molecular weight of 445.56 g/mol. Its IUPAC name is N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872140
Molecular FormulaC26H24FN3OS
Molecular Weight445.56 g/mol
Exact Mass445.16
IUPAC NameN-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C26H24FN3OS/c27-20-9-7-8-18(16-20)25-21-10-3-4-11-23(21)32-24-13-12-19(17-22(24)28-25)26(31)29-30-14-5-1-2-6-15-30/h3-4,7-13,16-17H,1-2,5-6,14-15H2,(H,29,31)
InChIKeyJOLYEBOUJUSGCV-UHFFFAOYSA-N
XLogP5.98
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872430
N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482707
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871970
N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012184
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 162161288
N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
CID 143659239
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
CID 143659268
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 159253335
6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872140) is N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JOLYEBOUJUSGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3OS/c27-20-9-7-8-18(16-20)25-21-10-3-4-11-23(21)32-24-13-12-19(17-22(24)28-25)26(31)29-30-14-5-1-2-6-15-30/h3-4,7-13,16-17H,1-2,5-6,14-15H2,(H,29,31).
What are the key properties of N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).