6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde

C22H23FN4O5S — CID 87398890

About 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87398890) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
• PubChem CID: 87398890
• Molecular Formula: C22H23FN4O5S
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.14
• IUPAC Name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
• SMILES: C[C@@H]1CN(c2c(C=O)cc3c(-c4scnc4C(=O)N4CCOCC4)noc3c2F)C[C@H](C)O1
• InChI: InChI=1S/C22H23FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-17(25-32-20(15)16(19)23)21-18(24-11-33-21)22(29)26-3-5-30-6-4-26/h7,10-13H,3-6,8-9H2,1-2H3/t12-,13+
• InChIKey: GKDDGXNFTVXIMW-BETUJISGSA-N
• XLogP: 2.99
• TPSA: 98.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde?

The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde (CID 87398890) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde.

What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde?

The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(-c4scnc4C(=O)N4CCOCC4)noc3c2F)C[C@H](C)O1.

What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde?

The InChIKey is GKDDGXNFTVXIMW-BETUJISGSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-17(25-32-20(15)16(19)23)21-18(24-11-33-21)22(29)26-3-5-30-6-4-26/h7,10-13H,3-6,8-9H2,1-2H3/t12-,13+.

What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde?

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 474.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87398890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).