2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile

C23H21FN4O3S — CID 122194769

IUPAC2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCC(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)CC1
InChIInChI=1S/C23H21FN4O3S/c24-18-2-3-19(17(11-18)13-25)28-7-5-15(6-8-28)14-32-23-27-26-22(31-23)16-1-4-20-21(12-16)30-10-9-29-20/h1-4,11-12,15H,5-10,14H2
InChIKeySWQMIKGYUHDHFU-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile (PubChem CID 122194769) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile
PubChem CID122194769
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1N1CCC(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)CC1
InChIInChI=1S/C23H21FN4O3S/c24-18-2-3-19(17(11-18)13-25)28-7-5-15(6-8-28)14-32-23-27-26-22(31-23)16-1-4-20-21(12-16)30-10-9-29-20/h1-4,11-12,15H,5-10,14H2
InChIKeySWQMIKGYUHDHFU-UHFFFAOYSA-N
XLogP4.53
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile (CID 122194769) is 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1N1CCC(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)CC1.
What is the InChIKey of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is SWQMIKGYUHDHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c24-18-2-3-19(17(11-18)13-25)28-7-5-15(6-8-28)14-32-23-27-26-22(31-23)16-1-4-20-21(12-16)30-10-9-29-20/h1-4,11-12,15H,5-10,14H2.
What are the key properties of 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile?
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]piperidin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 122194769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).