5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde

C18H19F2N3O2S — CID 87763689

IUPAC5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nnc(C4CC4)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C18H19F2N3O2S/c1-9-6-23(7-10(2)25-9)16-12(8-24)5-13(14(19)15(16)20)18-22-21-17(26-18)11-3-4-11/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyWSTHWIDUBWRWSV-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.79
Rot. Bonds4

About 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde

5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde (PubChem CID 87763689) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde
PubChem CID87763689
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde
SMILESCC1CN(c2c(C=O)cc(-c3nnc(C4CC4)s3)c(F)c2F)CC(C)O1
InChIInChI=1S/C18H19F2N3O2S/c1-9-6-23(7-10(2)25-9)16-12(8-24)5-13(14(19)15(16)20)18-22-21-17(26-18)11-3-4-11/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyWSTHWIDUBWRWSV-UHFFFAOYSA-N
XLogP3.79
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 86646500
CID 86646500
CID 86646501
CID 86646501
CID 86646512
CID 86646512
CID 86646514
CID 86646514
CID 86646526
CID 86646526
CID 86646527
CID 86646527
CID 87471841
CID 87471841
CID 87473965
CID 87473965
CID 87763690
CID 87763690
CID 87763705
CID 87763705
CID 87763706
CID 87763706
CID 87763715
CID 87763715

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde?
The IUPAC name of 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde (CID 87763689) is 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde.
What is the SMILES notation for 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde?
The canonical SMILES for 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde is CC1CN(c2c(C=O)cc(-c3nnc(C4CC4)s3)c(F)c2F)CC(C)O1.
What is the InChIKey of 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde?
The InChIKey is WSTHWIDUBWRWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-9-6-23(7-10(2)25-9)16-12(8-24)5-13(14(19)15(16)20)18-22-21-17(26-18)11-3-4-11/h5,8-11H,3-4,6-7H2,1-2H3.
What are the key properties of 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde?
5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde has a molecular weight of 379.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-3,4-difluorobenzaldehyde is sourced from PubChem (CID 87763689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).