3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole

C17H16BrN3OS — CID 55445463

IUPAC3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
SMILESCC1c2ccsc2CCN1Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H16BrN3OS/c1-11-14-6-8-23-15(14)5-7-21(11)10-16-19-17(20-22-16)12-3-2-4-13(18)9-12/h2-4,6,8-9,11H,5,7,10H2,1H3
InChIKeyMYBNLWDCNMCXMQ-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.68
Rot. Bonds3

About 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole (PubChem CID 55445463) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
PubChem CID55445463
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
SMILESCC1c2ccsc2CCN1Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H16BrN3OS/c1-11-14-6-8-23-15(14)5-7-21(11)10-16-19-17(20-22-16)12-3-2-4-13(18)9-12/h2-4,6,8-9,11H,5,7,10H2,1H3
InChIKeyMYBNLWDCNMCXMQ-UHFFFAOYSA-N
XLogP4.68
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18088979
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55827095
(3S)-4-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylmorpholine
CID 34553697
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 86959237
(3R)-1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963343
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
5-[[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 100675540
6-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]pyridin-2-amine
CID 79243185
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(3-bromophenyl)-1,2,4-oxadiazole
CID 60916558
1-[1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 115966853
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole (CID 55445463) is 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole is CC1c2ccsc2CCN1Cc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is MYBNLWDCNMCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-11-14-6-8-23-15(14)5-7-21(11)10-16-19-17(20-22-16)12-3-2-4-13(18)9-12/h2-4,6,8-9,11H,5,7,10H2,1H3.
What are the key properties of 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 390.31 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55445463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).