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

C19H16FN3O2S — CID 123705384

About 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide

10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 123705384) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 123705384
• Molecular Formula: C19H16FN3O2S
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.09
• IUPAC Name: 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCc1cnco1)c1ccc2c(c1)NCc1cccc(F)c1S2
• InChI: InChI=1S/C19H16FN3O2S/c20-15-3-1-2-13-9-23-16-8-12(4-5-17(16)26-18(13)15)19(24)22-7-6-14-10-21-11-25-14/h1-5,8,10-11,23H,6-7,9H2,(H,22,24)
• InChIKey: FYOKNKDZNAXPIB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 123705384) is 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cnco1)c1ccc2c(c1)NCc1cccc(F)c1S2.

What is the InChIKey of 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is FYOKNKDZNAXPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c20-15-3-1-2-13-9-23-16-8-12(4-5-17(16)26-18(13)15)19(24)22-7-6-14-10-21-11-25-14/h1-5,8,10-11,23H,6-7,9H2,(H,22,24).

What are the key properties of 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide?

10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 123705384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).