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

C22H23FN4O5S — CID 91074795

IUPAC6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-c4nc(C(=O)N5CCOCC5)cs4)noc3c2F)CC(C)O1
InChIInChI=1S/C22H23FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-18(25-32-20(15)17(19)23)21-24-16(11-33-21)22(29)26-3-5-30-6-4-26/h7,10-13H,3-6,8-9H2,1-2H3
InChIKeyOBJBGOLMQYHNRR-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.99
Rot. Bonds4

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

6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde (PubChem CID 91074795) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde
PubChem CID91074795
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(-c4nc(C(=O)N5CCOCC5)cs4)noc3c2F)CC(C)O1
InChIInChI=1S/C22H23FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-18(25-32-20(15)17(19)23)21-24-16(11-33-21)22(29)26-3-5-30-6-4-26/h7,10-13H,3-6,8-9H2,1-2H3
InChIKeyOBJBGOLMQYHNRR-UHFFFAOYSA-N
XLogP2.99
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde (CID 91074795) is 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-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-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde is CC1CN(c2c(C=O)cc3c(-c4nc(C(=O)N5CCOCC5)cs4)noc3c2F)CC(C)O1.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is OBJBGOLMQYHNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-18(25-32-20(15)17(19)23)21-24-16(11-33-21)22(29)26-3-5-30-6-4-26/h7,10-13H,3-6,8-9H2,1-2H3.
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde?
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-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-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 91074795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).