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

C14H16BrN3OS — CID 106323426

IUPACcis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
SMILESN[C@H]1CC[C@@H](c2nc(CSc3ccc(Br)cc3)no2)C1
InChIInChI=1S/C14H16BrN3OS/c15-10-2-5-12(6-3-10)20-8-13-17-14(19-18-13)9-1-4-11(16)7-9/h2-3,5-6,9,11H,1,4,7-8,16H2/t9-,11+/m1/s1
InChIKeyQBEWCISNTAFUBW-KOLCDFICSA-N
MW354.27 g/mol
LogP3.72
Rot. Bonds4

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

cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine (PubChem CID 106323426) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
PubChem CID106323426
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Namecis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
SMILESN[C@H]1CC[C@@H](c2nc(CSc3ccc(Br)cc3)no2)C1
InChIInChI=1S/C14H16BrN3OS/c15-10-2-5-12(6-3-10)20-8-13-17-14(19-18-13)9-1-4-11(16)7-9/h2-3,5-6,9,11H,1,4,7-8,16H2/t9-,11+/m1/s1
InChIKeyQBEWCISNTAFUBW-KOLCDFICSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine with MolForge

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Related Compounds

cis-(1S,3R)-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323384
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 66056524
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66030405
cis-(1S,3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 106323160
5-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyridin-2-amine
CID 54959929
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 66039920
3-[(4-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743508
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134666
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65131053
cis-(1S,3R)-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323295
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66032392

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine (CID 106323426) is cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine is N[C@H]1CC[C@@H](c2nc(CSc3ccc(Br)cc3)no2)C1.
What is the InChIKey of cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The InChIKey is QBEWCISNTAFUBW-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c15-10-2-5-12(6-3-10)20-8-13-17-14(19-18-13)9-1-4-11(16)7-9/h2-3,5-6,9,11H,1,4,7-8,16H2/t9-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine is sourced from PubChem (CID 106323426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).