6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde

C17H16FN3O3S — CID 91224719

IUPAC6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-c4nccs4)noc3c2F)CC(C)O1
InChIInChI=1S/C17H16FN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,8-10H,6-7H2,1-2H3
InChIKeyYNBRPNHOZCEPDY-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.52
Rot. Bonds3

About 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde

6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 91224719) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID91224719
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-c4nccs4)noc3c2F)CC(C)O1
InChIInChI=1S/C17H16FN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,8-10H,6-7H2,1-2H3
InChIKeyYNBRPNHOZCEPDY-UHFFFAOYSA-N
XLogP3.52
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde (CID 91224719) is 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde is CC1CN(c2c(C=O)cc3c(-c4nccs4)noc3c2F)CC(C)O1.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is YNBRPNHOZCEPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-9-6-21(7-10(2)23-9)15-11(8-22)5-12-14(17-19-3-4-25-17)20-24-16(12)13(15)18/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde?
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 361.40 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(1,3-thiazol-2-yl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 91224719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).