8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C23H14FN3O3S — CID 118373497

IUPAC8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C23H14FN3O3S/c24-15-5-7-20-17(10-15)23(29)27-18-9-14(4-6-21(18)31-20)22(28)26-16-3-1-2-13(8-16)19-11-25-12-30-19/h1-12H,(H,26,28)(H,27,29)
InChIKeyIUHAHEVOGPEUBH-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.45
Rot. Bonds3

About 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373497) has the molecular formula C23H14FN3O3S and a molecular weight of 431.45 g/mol. Its IUPAC name is 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373497
Molecular FormulaC23H14FN3O3S
Molecular Weight431.45 g/mol
Exact Mass431.07
IUPAC Name8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2
InChIInChI=1S/C23H14FN3O3S/c24-15-5-7-20-17(10-15)23(29)27-18-9-14(4-6-21(18)31-20)22(28)26-16-3-1-2-13(8-16)19-11-25-12-30-19/h1-12H,(H,26,28)(H,27,29)
InChIKeyIUHAHEVOGPEUBH-UHFFFAOYSA-N
XLogP5.45
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

N-(4-fluoro-3-methylphenyl)-2-{[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl}acetamide
CID 27371427
N-[3-(1,3-oxazol-5-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 2810455
3-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 16267378
N-(2,5-Difluorophenyl)-2-{[5-(4-fluorophenyl)-1,3-oxazol-2-YL]sulfanyl}acetamide
CID 16603633
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17439920
3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17449352
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17561907
N-(3-Acetylphenyl)-2-{[5-(4-fluorophenyl)-1,3-oxazol-2-YL]sulfanyl}acetamide
CID 41627050
N-(3-Fluorophenyl)-2-{[5-(4-fluorophenyl)-1,3-oxazol-2-YL]sulfanyl}acetamide
CID 46678654
N-(3-Ethylphenyl)-2-{[5-(4-fluorophenyl)-1,3-oxazol-2-YL]sulfanyl}acetamide
CID 50773520
N-(2,4-difluorophenyl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 50773598
N-(3-fluorophenyl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 50773619

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373497) is 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)NC(=O)c1cc(F)ccc1S2.
What is the InChIKey of 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IUHAHEVOGPEUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O3S/c24-15-5-7-20-17(10-15)23(29)27-18-9-14(4-6-21(18)31-20)22(28)26-16-3-1-2-13(8-16)19-11-25-12-30-19/h1-12H,(H,26,28)(H,27,29).
What are the key properties of 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).