[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium

C17H25N4O2S+ — CID 4976987

IUPAC[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(C([NH3+])CC(C)C)o1
InChIInChI=1S/C17H24N4O2S/c1-10(2)8-13(18)16-20-21-17(23-16)24-9-14(22)19-15-11(3)6-5-7-12(15)4/h5-7,10,13H,8-9,18H2,1-4H3,(H,19,22)/p+1
InChIKeyVIVFSBLQIGCNKJ-UHFFFAOYSA-O
MW349.48 g/mol
LogP2.75
Rot. Bonds7

About [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium

[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium (PubChem CID 4976987) has the molecular formula C17H25N4O2S+ and a molecular weight of 349.48 g/mol. Its IUPAC name is [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium.

Molecular Properties

Compound Name[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium
PubChem CID4976987
Molecular FormulaC17H25N4O2S+
Molecular Weight349.48 g/mol
Exact Mass349.17
IUPAC Name[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(C([NH3+])CC(C)C)o1
InChIInChI=1S/C17H24N4O2S/c1-10(2)8-13(18)16-20-21-17(23-16)24-9-14(22)19-15-11(3)6-5-7-12(15)4/h5-7,10,13H,8-9,18H2,1-4H3,(H,19,22)/p+1
InChIKeyVIVFSBLQIGCNKJ-UHFFFAOYSA-O
XLogP2.75
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium with MolForge

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Related Compounds

[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663202
[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44661787
tert-butyl N-[(1R,2S)-1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92506775
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 934007
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 9423677
N-(2,6-dimethylphenyl)-2-[(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3928995
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4222281
N-[2,6-di(propan-2-yl)phenyl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7682940
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3563031
N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762451
N-(2-hydroxyphenyl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3999454
N-(2,6-dimethylphenyl)-2-[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 7683227

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium?
The IUPAC name of [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium (CID 4976987) is [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium.
What is the SMILES notation for [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium?
The canonical SMILES for [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium is Cc1cccc(C)c1NC(=O)CSc1nnc(C([NH3+])CC(C)C)o1.
What is the InChIKey of [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium?
The InChIKey is VIVFSBLQIGCNKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N4O2S/c1-10(2)8-13(18)16-20-21-17(23-16)24-9-14(22)19-15-11(3)6-5-7-12(15)4/h5-7,10,13H,8-9,18H2,1-4H3,(H,19,22)/p+1.
What are the key properties of [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium?
[1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium has a molecular weight of 349.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium is sourced from PubChem (CID 4976987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).