5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride

C15H20Cl2N4O2S — CID 44662606

IUPAC5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
SMILES[Cl-].[NH3+]CCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIInChI=1S/C15H19ClN4O2S.ClH/c16-11-5-4-6-12(9-11)18-13(21)10-23-15-20-19-14(22-15)7-2-1-3-8-17;/h4-6,9H,1-3,7-8,10,17H2,(H,18,21);1H
InChIKeyPEGNKGICDFJKAH-UHFFFAOYSA-N
MW391.32 g/mol
LogP-0.59
Rot. Bonds9

About 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride

5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride (PubChem CID 44662606) has the molecular formula C15H20Cl2N4O2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride.

Molecular Properties

Compound Name5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
PubChem CID44662606
Molecular FormulaC15H20Cl2N4O2S
Molecular Weight391.32 g/mol
Exact Mass390.07
IUPAC Name5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
SMILES[Cl-].[NH3+]CCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIInChI=1S/C15H19ClN4O2S.ClH/c16-11-5-4-6-12(9-11)18-13(21)10-23-15-20-19-14(22-15)7-2-1-3-8-17;/h4-6,9H,1-3,7-8,10,17H2,(H,18,21);1H
InChIKeyPEGNKGICDFJKAH-UHFFFAOYSA-N
XLogP-0.59
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
CID 44661009
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 52994583
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
N-(3-chlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 99944355
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663202
N-(3-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1136006
N-(3-chlorophenyl)-2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1374929
N-(3-chlorophenyl)-2-[[5-(quinoxalin-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 155816007
N-(3-chlorophenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948919
N-(3-chlorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45352394

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride?
The IUPAC name of 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride (CID 44662606) is 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride.
What is the SMILES notation for 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride?
The canonical SMILES for 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride is [Cl-].[NH3+]CCCCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1.
What is the InChIKey of 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride?
The InChIKey is PEGNKGICDFJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S.ClH/c16-11-5-4-6-12(9-11)18-13(21)10-23-15-20-19-14(22-15)7-2-1-3-8-17;/h4-6,9H,1-3,7-8,10,17H2,(H,18,21);1H.
What are the key properties of 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride?
5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride has a molecular weight of 391.32 g/mol, XLogP of -0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride is sourced from PubChem (CID 44662606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).