cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine

C14H16BrN3O — CID 106323699

IUPACcis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
SMILESCc1ccc(-c2noc([C@@H]3CC[C@H](N)C3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-8-2-3-9(7-12(8)15)13-17-14(19-18-13)10-4-5-11(16)6-10/h2-3,7,10-11H,4-6,16H2,1H3/t10-,11+/m1/s1
InChIKeyYCSGIHNKVVIYEN-MNOVXSKESA-N
MW322.21 g/mol
LogP3.40
Rot. Bonds2

About cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine

cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine (PubChem CID 106323699) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
PubChem CID106323699
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Namecis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
SMILESCc1ccc(-c2noc([C@@H]3CC[C@H](N)C3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-8-2-3-9(7-12(8)15)13-17-14(19-18-13)10-4-5-11(16)6-10/h2-3,7,10-11H,4-6,16H2,1H3/t10-,11+/m1/s1
InChIKeyYCSGIHNKVVIYEN-MNOVXSKESA-N
XLogP3.40
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323133
3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 107916321
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine;hydrochloride
CID 119947825
cis-(1S,3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323187
3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 107916391
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 66033169
cis-(1S,3R)-3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323312
4-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 82787758
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 119948259

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine (CID 106323699) is cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine is Cc1ccc(-c2noc([C@@H]3CC[C@H](N)C3)n2)cc1Br.
What is the InChIKey of cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The InChIKey is YCSGIHNKVVIYEN-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8-2-3-9(7-12(8)15)13-17-14(19-18-13)10-4-5-11(16)6-10/h2-3,7,10-11H,4-6,16H2,1H3/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine has a molecular weight of 322.21 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine is sourced from PubChem (CID 106323699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).