N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C27H29N3O2S — CID 126739261

IUPACN-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1
InChIInChI=1S/C27H29N3O2S/c1-17-2-4-21(5-3-17)25-29-30-26(32-25)33-16-24(31)28-23-8-6-22(7-9-23)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,18-20H,10-16H2,1H3,(H,28,31)
InChIKeySYEXKTNTDNNZEY-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.24
Rot. Bonds6

About N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 126739261) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID126739261
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC NameN-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1
InChIInChI=1S/C27H29N3O2S/c1-17-2-4-21(5-3-17)25-29-30-26(32-25)33-16-24(31)28-23-8-6-22(7-9-23)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,18-20H,10-16H2,1H3,(H,28,31)
InChIKeySYEXKTNTDNNZEY-UHFFFAOYSA-N
XLogP6.24
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
N-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1112961
N-methyl-4-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 8581982
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7816904
N-(4-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4899903
N-[5-(1-adamantyl)-1,3,4-thiadiazol-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112793283
N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1153099
N-(1-adamantyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4823531
N-(3-iodophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112782883
N-(1-adamantyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7801682
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3889267

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 126739261) is N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SYEXKTNTDNNZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-17-2-4-21(5-3-17)25-29-30-26(32-25)33-16-24(31)28-23-8-6-22(7-9-23)27-13-18-10-19(14-27)12-20(11-18)15-27/h2-9,18-20H,10-16H2,1H3,(H,28,31).
What are the key properties of N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 459.62 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126739261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).