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

C19H22F3N5O2S — CID 176862699

IUPAC(4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC(F)c1nnc(-c2cnc(N3CC4CC3CN4C(=O)C3CCC(F)(F)CC3)s2)o1
InChIInChI=1S/C19H22F3N5O2S/c1-10(20)15-24-25-16(29-15)14-7-23-18(30-14)27-9-12-6-13(27)8-26(12)17(28)11-2-4-19(21,22)5-3-11/h7,10-13H,2-6,8-9H2,1H3
InChIKeyLLLIAGLRIFMFQU-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.84
Rot. Bonds4

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

(4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 176862699) has the molecular formula C19H22F3N5O2S and a molecular weight of 441.48 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID176862699
Molecular FormulaC19H22F3N5O2S
Molecular Weight441.48 g/mol
Exact Mass441.14
IUPAC Name(4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC(F)c1nnc(-c2cnc(N3CC4CC3CN4C(=O)C3CCC(F)(F)CC3)s2)o1
InChIInChI=1S/C19H22F3N5O2S/c1-10(20)15-24-25-16(29-15)14-7-23-18(30-14)27-9-12-6-13(27)8-26(12)17(28)11-2-4-19(21,22)5-3-11/h7,10-13H,2-6,8-9H2,1H3
InChIKeyLLLIAGLRIFMFQU-UHFFFAOYSA-N
XLogP3.84
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 176862699) is (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CC(F)c1nnc(-c2cnc(N3CC4CC3CN4C(=O)C3CCC(F)(F)CC3)s2)o1.
What is the InChIKey of (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is LLLIAGLRIFMFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O2S/c1-10(20)15-24-25-16(29-15)14-7-23-18(30-14)27-9-12-6-13(27)8-26(12)17(28)11-2-4-19(21,22)5-3-11/h7,10-13H,2-6,8-9H2,1H3.
What are the key properties of (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 441.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[5-[5-[5-(1-fluoroethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 176862699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).