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

C14H18BrN3OS — CID 104685902

IUPAC4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCCN)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3OS/c1-10(3-2-8-16)14-17-13(18-19-14)9-20-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9,16H2,1H3
InChIKeySMBJVPJYJGVDKQ-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.97
Rot. Bonds7

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

4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 104685902) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID104685902
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(CCCN)c1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C14H18BrN3OS/c1-10(3-2-8-16)14-17-13(18-19-14)9-20-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9,16H2,1H3
InChIKeySMBJVPJYJGVDKQ-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80539973
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685872
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344
4-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685815
3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837079

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 104685902) is 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is CC(CCCN)c1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is SMBJVPJYJGVDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-10(3-2-8-16)14-17-13(18-19-14)9-20-12-6-4-11(15)5-7-12/h4-7,10H,2-3,8-9,16H2,1H3.
What are the key properties of 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine?
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 356.29 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 104685902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).