[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone

C17H19F2N5O3S — CID 176862724

IUPAC[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C17H19F2N5O3S/c18-13(19)15-22-21-14(27-15)12-6-20-17(28-12)24-8-10-5-11(24)7-23(10)16(25)9-1-3-26-4-2-9/h6,9-11,13H,1-5,7-8H2
InChIKeyWZAAFVXBAVOXQM-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.35
Rot. Bonds4

About [5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone

[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone (PubChem CID 176862724) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 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]heptan-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone
PubChem CID176862724
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC Name[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC2CC1CN2c1ncc(-c2nnc(C(F)F)o2)s1
InChIInChI=1S/C17H19F2N5O3S/c18-13(19)15-22-21-14(27-15)12-6-20-17(28-12)24-8-10-5-11(24)7-23(10)16(25)9-1-3-26-4-2-9/h6,9-11,13H,1-5,7-8H2
InChIKeyWZAAFVXBAVOXQM-UHFFFAOYSA-N
XLogP2.35
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]heptan-2-yl]-(oxan-4-yl)methanone?
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]heptan-2-yl]-(oxan-4-yl)methanone (CID 176862724) is [5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone.
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]heptan-2-yl]-(oxan-4-yl)methanone?
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]heptan-2-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC2CC1CN2c1ncc(-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]heptan-2-yl]-(oxan-4-yl)methanone?
The InChIKey is WZAAFVXBAVOXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c18-13(19)15-22-21-14(27-15)12-6-20-17(28-12)24-8-10-5-11(24)7-23(10)16(25)9-1-3-26-4-2-9/h6,9-11,13H,1-5,7-8H2.
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]heptan-2-yl]-(oxan-4-yl)methanone?
[5-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(oxan-4-yl)methanone has a molecular weight of 411.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]heptan-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 176862724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).