dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium

C21H25N4O2S+ — CID 7418203

IUPACdimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
SMILESCc1ccccc1-c1nnc(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)o1
InChIInChI=1S/C21H24N4O2S/c1-15-9-7-8-12-17(15)20-23-24-21(27-20)28-14-19(26)22-13-18(25(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3,(H,22,26)/p+1/t18-/m0/s1
InChIKeyIPACKTNCKXJINI-SFHVURJKSA-O
MW397.52 g/mol
LogP2.14
Rot. Bonds8

About dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium

dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium (PubChem CID 7418203) has the molecular formula C21H25N4O2S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
PubChem CID7418203
Molecular FormulaC21H25N4O2S+
Molecular Weight397.52 g/mol
Exact Mass397.17
IUPAC Namedimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
SMILESCc1ccccc1-c1nnc(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)o1
InChIInChI=1S/C21H24N4O2S/c1-15-9-7-8-12-17(15)20-23-24-21(27-20)28-14-19(26)22-13-18(25(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3,(H,22,26)/p+1/t18-/m0/s1
InChIKeyIPACKTNCKXJINI-SFHVURJKSA-O
XLogP2.14
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]-dimethylazanium
CID 2085630
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7417948
dimethyl-[(1R)-2-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium
CID 7815472
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7629961
N-(2,6-dimethylphenyl)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 7683227
N-[(2R)-3-methylbutan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7417875
N-[(2R)-butan-2-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682945
N-[(2-fluorophenyl)methyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9346197
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682940
methyl 4-[[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7418287
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7418369
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17435872

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium (CID 7418203) is dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium is Cc1ccccc1-c1nnc(SCC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)o1.
What is the InChIKey of dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
The InChIKey is IPACKTNCKXJINI-SFHVURJKSA-O. The full InChI is InChI=1S/C21H24N4O2S/c1-15-9-7-8-12-17(15)20-23-24-21(27-20)28-14-19(26)22-13-18(25(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3,(H,22,26)/p+1/t18-/m0/s1.
What are the key properties of dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium?
dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium has a molecular weight of 397.52 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1R)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-1-phenylethyl]azanium is sourced from PubChem (CID 7418203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).