2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C21H25N3O2S — CID 8510841

IUPAC2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CSc1nnc(C2CCCCC2)o1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2S/c25-19(24-13-11-17(12-14-24)16-7-3-1-4-8-16)15-27-21-23-22-20(26-21)18-9-5-2-6-10-18/h1,3-4,7-8,11,18H,2,5-6,9-10,12-15H2
InChIKeyVWEOXPKWMRZEPB-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.53
Rot. Bonds5

About 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 8510841) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID8510841
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESO=C(CSc1nnc(C2CCCCC2)o1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2S/c25-19(24-13-11-17(12-14-24)16-7-3-1-4-8-16)15-27-21-23-22-20(26-21)18-9-5-2-6-10-18/h1,3-4,7-8,11,18H,2,5-6,9-10,12-15H2
InChIKeyVWEOXPKWMRZEPB-UHFFFAOYSA-N
XLogP4.53
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 8510841) is 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is O=C(CSc1nnc(C2CCCCC2)o1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is VWEOXPKWMRZEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-19(24-13-11-17(12-14-24)16-7-3-1-4-8-16)15-27-21-23-22-20(26-21)18-9-5-2-6-10-18/h1,3-4,7-8,11,18H,2,5-6,9-10,12-15H2.
What are the key properties of 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 383.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 8510841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).