2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

C21H22ClN3O2S — CID 8521320

IUPAC2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
InChIInChI=1S/C21H22ClN3O2S/c1-14(2)12-18(15-6-4-3-5-7-15)23-19(26)13-28-21-25-24-20(27-21)16-8-10-17(22)11-9-16/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyMWULRRUKXDPUPZ-GOSISDBHSA-N
MW415.95 g/mol
LogP5.39
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 8521320) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
PubChem CID8521320
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1
InChIInChI=1S/C21H22ClN3O2S/c1-14(2)12-18(15-6-4-3-5-7-15)23-19(26)13-28-21-25-24-20(27-21)16-8-10-17(22)11-9-16/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)/t18-/m1/s1
InChIKeyMWULRRUKXDPUPZ-GOSISDBHSA-N
XLogP5.39
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide with MolForge

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Related Compounds

N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856959
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4828679
N-[(2R)-butan-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940518
N-(1-phenylbutyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78797858
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7907076
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2192202
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495477
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7459344
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 4816557
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N',N'-diphenylacetohydrazide
CID 3947725
N'-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 7907046

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide (CID 8521320) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is MWULRRUKXDPUPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-14(2)12-18(15-6-4-3-5-7-15)23-19(26)13-28-21-25-24-20(27-21)16-8-10-17(22)11-9-16/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide?
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 8521320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).