[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]-(thian-4-yl)methanone

C18H22FN5O2S2 — CID 176862676

IUPAC[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]-(thian-4-yl)methanone
SMILESCC(F)c1nnc(-c2cnc(N3CC4CC3CN4C(=O)C3CCSCC3)s2)o1
InChIInChI=1S/C18H22FN5O2S2/c1-10(19)15-21-22-16(26-15)14-7-20-18(28-14)24-9-12-6-13(24)8-23(12)17(25)11-2-4-27-5-3-11/h7,10-13H,2-6,8-9H2,1H3
InChIKeyITIYETRTJCWZBT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.16
Rot. Bonds4

About [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]-(thian-4-yl)methanone

[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]-(thian-4-yl)methanone (PubChem CID 176862676) has the molecular formula C18H22FN5O2S2 and a molecular weight of 423.54 g/mol. Its IUPAC name is [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]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[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]-(thian-4-yl)methanone
PubChem CID176862676
Molecular FormulaC18H22FN5O2S2
Molecular Weight423.54 g/mol
Exact Mass423.12
IUPAC Name[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]-(thian-4-yl)methanone
SMILESCC(F)c1nnc(-c2cnc(N3CC4CC3CN4C(=O)C3CCSCC3)s2)o1
InChIInChI=1S/C18H22FN5O2S2/c1-10(19)15-21-22-16(26-15)14-7-20-18(28-14)24-9-12-6-13(24)8-23(12)17(25)11-2-4-27-5-3-11/h7,10-13H,2-6,8-9H2,1H3
InChIKeyITIYETRTJCWZBT-UHFFFAOYSA-N
XLogP3.16
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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]-(thian-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-(thian-4-yl)methanone?
The IUPAC name of [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]-(thian-4-yl)methanone (CID 176862676) is [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]-(thian-4-yl)methanone.
What is the SMILES notation for [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]-(thian-4-yl)methanone?
The canonical SMILES for [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]-(thian-4-yl)methanone is CC(F)c1nnc(-c2cnc(N3CC4CC3CN4C(=O)C3CCSCC3)s2)o1.
What is the InChIKey of [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]-(thian-4-yl)methanone?
The InChIKey is ITIYETRTJCWZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S2/c1-10(19)15-21-22-16(26-15)14-7-20-18(28-14)24-9-12-6-13(24)8-23(12)17(25)11-2-4-27-5-3-11/h7,10-13H,2-6,8-9H2,1H3.
What are the key properties of [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]-(thian-4-yl)methanone?
[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]-(thian-4-yl)methanone has a molecular weight of 423.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(thian-4-yl)methanone is sourced from PubChem (CID 176862676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).