5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

C14H12BrN3OS — CID 47313618

IUPAC5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCc1nc(-c2ccsc2)no1
InChIInChI=1S/C14H12BrN3OS/c1-9-2-3-11(15)6-12(9)16-7-13-17-14(18-19-13)10-4-5-20-8-10/h2-6,8,16H,7H2,1H3
InChIKeyDTMDNODTTRSCIB-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.48
Rot. Bonds4

About 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 47313618) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID47313618
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC Name5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCc1nc(-c2ccsc2)no1
InChIInChI=1S/C14H12BrN3OS/c1-9-2-3-11(15)6-12(9)16-7-13-17-14(18-19-13)10-4-5-20-8-10/h2-6,8,16H,7H2,1H3
InChIKeyDTMDNODTTRSCIB-UHFFFAOYSA-N
XLogP4.48
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 24674213
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]naphthalen-1-amine
CID 51252522
3-bromo-5-chloro-2-ethoxy-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 24615180
N-cyclohexyl-3-methyl-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 60539086
N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 47429780
2,2-dimethyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 47431933
N-(2,5-dimethylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17450335
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620436
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
2-methyl-5-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 63852485
2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 24674309

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 47313618) is 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is Cc1ccc(Br)cc1NCc1nc(-c2ccsc2)no1.
What is the InChIKey of 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is DTMDNODTTRSCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c1-9-2-3-11(15)6-12(9)16-7-13-17-14(18-19-13)10-4-5-20-8-10/h2-6,8,16H,7H2,1H3.
What are the key properties of 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 350.24 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 47313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).