5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde

C12H11F2N5O2S — CID 176862702

IUPAC5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESO=CN1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C12H11F2N5O2S/c13-9(14)11-17-16-10(21-11)8-2-15-12(22-8)19-4-6-1-7(19)3-18(6)5-20/h2,5-7,9H,1,3-4H2
InChIKeyWFSWNXUGYUDKOR-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.55
Rot. Bonds4

About 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde

5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde (PubChem CID 176862702) has the molecular formula C12H11F2N5O2S and a molecular weight of 327.32 g/mol. Its IUPAC name is 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
PubChem CID176862702
Molecular FormulaC12H11F2N5O2S
Molecular Weight327.32 g/mol
Exact Mass327.06
IUPAC Name5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde
SMILESO=CN1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C12H11F2N5O2S/c13-9(14)11-17-16-10(21-11)8-2-15-12(22-8)19-4-6-1-7(19)3-18(6)5-20/h2,5-7,9H,1,3-4H2
InChIKeyWFSWNXUGYUDKOR-UHFFFAOYSA-N
XLogP1.55
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.55
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 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
The IUPAC name of 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde (CID 176862702) is 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde is O=CN1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1.
What is the InChIKey of 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
The InChIKey is WFSWNXUGYUDKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N5O2S/c13-9(14)11-17-16-10(21-11)8-2-15-12(22-8)19-4-6-1-7(19)3-18(6)5-20/h2,5-7,9H,1,3-4H2.
What are the key properties of 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde?
5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde has a molecular weight of 327.32 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carbaldehyde is sourced from PubChem (CID 176862702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).