9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C19H14FN3O3S — CID 118373600

IUPAC9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cnco1)c1ccc2c(c1)NC(=O)c1ccc(F)cc1S2
InChIInChI=1S/C19H14FN3O3S/c20-12-2-3-14-17(8-12)27-16-4-1-11(7-15(16)23-19(14)25)18(24)22-6-5-13-9-21-10-26-13/h1-4,7-10H,5-6H2,(H,22,24)(H,23,25)
InChIKeyQBCUVUOQKADESU-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.50
Rot. Bonds4

About 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373600) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373600
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cnco1)c1ccc2c(c1)NC(=O)c1ccc(F)cc1S2
InChIInChI=1S/C19H14FN3O3S/c20-12-2-3-14-17(8-12)27-16-4-1-11(7-15(16)23-19(14)25)18(24)22-6-5-13-9-21-10-26-13/h1-4,7-10H,5-6H2,(H,22,24)(H,23,25)
InChIKeyQBCUVUOQKADESU-UHFFFAOYSA-N
XLogP3.50
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

7-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373215
7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373218
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373230
10-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373329
2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373331
8-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373406
8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373486
8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373497
9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373501
2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373510
8-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373535
2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373566

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373600) is 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cnco1)c1ccc2c(c1)NC(=O)c1ccc(F)cc1S2.
What is the InChIKey of 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QBCUVUOQKADESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-12-2-3-14-17(8-12)27-16-4-1-11(7-15(16)23-19(14)25)18(24)22-6-5-13-9-21-10-26-13/h1-4,7-10H,5-6H2,(H,22,24)(H,23,25).
What are the key properties of 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).