2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine

C16H21N3OS — CID 106847559

IUPAC2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
SMILESCCSc1ccc(-c2noc(C3(C)CCCC3N)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-3-21-12-8-6-11(7-9-12)14-18-15(20-19-14)16(2)10-4-5-13(16)17/h6-9,13H,3-5,10,17H2,1-2H3
InChIKeyKHEUXAFVMRJQKU-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.62
Rot. Bonds4

About 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine

2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine (PubChem CID 106847559) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine.

Molecular Properties

Compound Name2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
PubChem CID106847559
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
SMILESCCSc1ccc(-c2noc(C3(C)CCCC3N)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-3-21-12-8-6-11(7-9-12)14-18-15(20-19-14)16(2)10-4-5-13(16)17/h6-9,13H,3-5,10,17H2,1-2H3
InChIKeyKHEUXAFVMRJQKU-UHFFFAOYSA-N
XLogP3.62
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762337
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82763018
2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82764126
2-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 113454327
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclohexan-1-amine
CID 83211082
[2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 106847644
2-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762268
2-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82763318
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
2-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82764104
2-methyl-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 83214399
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine?
The IUPAC name of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine (CID 106847559) is 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine.
What is the SMILES notation for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine?
The canonical SMILES for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine is CCSc1ccc(-c2noc(C3(C)CCCC3N)n2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine?
The InChIKey is KHEUXAFVMRJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-21-12-8-6-11(7-9-12)14-18-15(20-19-14)16(2)10-4-5-13(16)17/h6-9,13H,3-5,10,17H2,1-2H3.
What are the key properties of 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine?
2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine is sourced from PubChem (CID 106847559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).