3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide

C18H20FN3O4S — CID 54640485

About 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide

3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide (PubChem CID 54640485) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide
• PubChem CID: 54640485
• Molecular Formula: C18H20FN3O4S
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.12
• IUPAC Name: 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide
• SMILES: O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1nccs1
• InChI: InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15-/m1/s1
• InChIKey: UAJBNBJNFNTHPJ-RBSFLKMASA-N
• XLogP: 1.95
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide?

The IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide (CID 54640485) is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide is O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1)Nc1nccs1.

What is the InChIKey of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide?

The InChIKey is UAJBNBJNFNTHPJ-RBSFLKMASA-N. The full InChI is InChI=1S/C18H20FN3O4S/c19-12-3-1-2-11(8-12)17(25)21-14-5-4-13(26-15(14)10-23)9-16(24)22-18-20-6-7-27-18/h1-3,6-8,13-15,23H,4-5,9-10H2,(H,21,25)(H,20,22,24)/t13-,14-,15-/m1/s1.

What are the key properties of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide?

3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide has a molecular weight of 393.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54640485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).