1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C14H17ClN4O5S — CID 120852472

IUPAC1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCS(=O)(=O)c1cc(-c2nc(C3(N)CCCC3)no2)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H16N4O5S.ClH/c1-24(21,22)11-7-9(6-10(8-11)18(19)20)12-16-13(17-23-12)14(15)4-2-3-5-14;/h6-8H,2-5,15H2,1H3;1H
InChIKeyIUERSNJBJUSTDF-UHFFFAOYSA-N
MW388.83 g/mol
LogP2.20
Rot. Bonds4

About 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120852472) has the molecular formula C14H17ClN4O5S and a molecular weight of 388.83 g/mol. Its IUPAC name is 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120852472
Molecular FormulaC14H17ClN4O5S
Molecular Weight388.83 g/mol
Exact Mass388.06
IUPAC Name1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCS(=O)(=O)c1cc(-c2nc(C3(N)CCCC3)no2)cc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C14H16N4O5S.ClH/c1-24(21,22)11-7-9(6-10(8-11)18(19)20)12-16-13(17-23-12)14(15)4-2-3-5-14;/h6-8H,2-5,15H2,1H3;1H
InChIKeyIUERSNJBJUSTDF-UHFFFAOYSA-N
XLogP2.20
TPSA142.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120854564
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859044
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N,N-diethylbenzenesulfonamide;hydrochloride
CID 120855787
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
CID 120855620
5-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbenzenesulfonamide;hydrochloride
CID 120862085
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzenesulfonamide;hydrochloride
CID 120854920
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 120855132

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120852472) is 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is CS(=O)(=O)c1cc(-c2nc(C3(N)CCCC3)no2)cc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is IUERSNJBJUSTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S.ClH/c1-24(21,22)11-7-9(6-10(8-11)18(19)20)12-16-13(17-23-12)14(15)4-2-3-5-14;/h6-8H,2-5,15H2,1H3;1H.
What are the key properties of 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 388.83 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120852472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).