3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

C14H16BrN3OS — CID 66445829

IUPAC3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1cccc(Cc2noc(CC3CSCCN3)n2)c1
InChIInChI=1S/C14H16BrN3OS/c15-11-3-1-2-10(6-11)7-13-17-14(19-18-13)8-12-9-20-5-4-16-12/h1-3,6,12,16H,4-5,7-9H2
InChIKeyWOUFEFALKNNECL-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.67
Rot. Bonds4

About 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole

3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 66445829) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID66445829
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1cccc(Cc2noc(CC3CSCCN3)n2)c1
InChIInChI=1S/C14H16BrN3OS/c15-11-3-1-2-10(6-11)7-13-17-14(19-18-13)8-12-9-20-5-4-16-12/h1-3,6,12,16H,4-5,7-9H2
InChIKeyWOUFEFALKNNECL-UHFFFAOYSA-N
XLogP2.67
TPSA50.95 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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66445438
N,N-dimethyl-2-[5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113291096
3-(3-bromo-5-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66426200
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428
5-(thiomorpholin-3-ylmethyl)-3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazole
CID 66445248
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
1-(3-bromophenyl)-3-thiomorpholin-3-ylpropan-2-one
CID 116586628
3-(2-fluorophenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66444466
3-propan-2-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole
CID 66443481
3-pyridin-3-yl-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119947955
4-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylthiolan-3-amine
CID 83201394

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole (CID 66445829) is 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is Brc1cccc(Cc2noc(CC3CSCCN3)n2)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is WOUFEFALKNNECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c15-11-3-1-2-10(6-11)7-13-17-14(19-18-13)8-12-9-20-5-4-16-12/h1-3,6,12,16H,4-5,7-9H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole?
3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 354.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 66445829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).