5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine

C14H18BrN3OS — CID 82846779

IUPAC5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCC(N)CCCc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3OS/c1-10(16)5-4-8-14-17-13(18-19-14)9-20-12-7-3-2-6-11(12)15/h2-3,6-7,10H,4-5,8-9,16H2,1H3
InChIKeyHINAYCBCYCWAIN-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.79
Rot. Bonds7

About 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine

5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 82846779) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID82846779
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCC(N)CCCc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H18BrN3OS/c1-10(16)5-4-8-14-17-13(18-19-14)9-20-12-7-3-2-6-11(12)15/h2-3,6-7,10H,4-5,8-9,16H2,1H3
InChIKeyHINAYCBCYCWAIN-UHFFFAOYSA-N
XLogP3.79
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845856
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66143335
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464456
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525652
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847418
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 82846779) is 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is CC(N)CCCc1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is HINAYCBCYCWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-10(16)5-4-8-14-17-13(18-19-14)9-20-12-7-3-2-6-11(12)15/h2-3,6-7,10H,4-5,8-9,16H2,1H3.
What are the key properties of 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 356.29 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 82846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).