N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide

C21H25N3O2S — CID 43973960

IUPACN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C21H25N3O2S/c1-27-17-4-2-13(3-5-17)9-18-23-24-20(26-18)22-19(25)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,22,24,25)
InChIKeyGJYVKWAFBBNCIP-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.54
Rot. Bonds5

About N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide

N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide (PubChem CID 43973960) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide
PubChem CID43973960
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide
SMILESCSc1ccc(Cc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1
InChIInChI=1S/C21H25N3O2S/c1-27-17-4-2-13(3-5-17)9-18-23-24-20(26-18)22-19(25)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,22,24,25)
InChIKeyGJYVKWAFBBNCIP-UHFFFAOYSA-N
XLogP4.54
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide (CID 43973960) is N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide is CSc1ccc(Cc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)o2)cc1.
What is the InChIKey of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is GJYVKWAFBBNCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-27-17-4-2-13(3-5-17)9-18-23-24-20(26-18)22-19(25)21-10-14-6-15(11-21)8-16(7-14)12-21/h2-5,14-16H,6-12H2,1H3,(H,22,24,25).
What are the key properties of N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide?
N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 43973960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).