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

C19H14FN3O3S — CID 118373331

IUPAC2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cnco1)c1cc2c(cc1F)Sc1ccccc1C(=O)N2
InChIInChI=1S/C19H14FN3O3S/c20-14-8-17-15(23-19(25)12-3-1-2-4-16(12)27-17)7-13(14)18(24)22-6-5-11-9-21-10-26-11/h1-4,7-10H,5-6H2,(H,22,24)(H,23,25)
InChIKeyMHENPFWTNHICJY-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.50
Rot. Bonds4

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

2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373331) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373331
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cnco1)c1cc2c(cc1F)Sc1ccccc1C(=O)N2
InChIInChI=1S/C19H14FN3O3S/c20-14-8-17-15(23-19(25)12-3-1-2-4-16(12)27-17)7-13(14)18(24)22-6-5-11-9-21-10-26-11/h1-4,7-10H,5-6H2,(H,22,24)(H,23,25)
InChIKeyMHENPFWTNHICJY-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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373331) is 2-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 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cnco1)c1cc2c(cc1F)Sc1ccccc1C(=O)N2.
What is the InChIKey of 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is MHENPFWTNHICJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c20-14-8-17-15(23-19(25)12-3-1-2-4-16(12)27-17)7-13(14)18(24)22-6-5-11-9-21-10-26-11/h1-4,7-10H,5-6H2,(H,22,24)(H,23,25).
What are the key properties of 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
2-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 2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).