1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

C21H24N2O2S — CID 7994559

IUPAC1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O2S/c24-18(21-10-15-6-16(11-21)8-17(7-15)12-21)13-26-20-23-22-19(25-20)9-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2
InChIKeyWHMRXUJZIFAXMJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.54
Rot. Bonds6

About 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone

1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 7994559) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID7994559
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O2S/c24-18(21-10-15-6-16(11-21)8-17(7-15)12-21)13-26-20-23-22-19(25-20)9-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2
InChIKeyWHMRXUJZIFAXMJ-UHFFFAOYSA-N
XLogP4.54
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 7994559) is 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(Cc2ccccc2)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is WHMRXUJZIFAXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-18(21-10-15-6-16(11-21)8-17(7-15)12-21)13-26-20-23-22-19(25-20)9-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2.
What are the key properties of 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 368.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 7994559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).