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

C14H12ClN3OS — CID 24674213

IUPAC2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1ccc(NCc2nc(-c3ccsc3)no2)c(Cl)c1
InChIInChI=1S/C14H12ClN3OS/c1-9-2-3-12(11(15)6-9)16-7-13-17-14(18-19-13)10-4-5-20-8-10/h2-6,8,16H,7H2,1H3
InChIKeyJIDDBGIYJJDVHW-UHFFFAOYSA-N
MW305.79 g/mol
LogP4.37
Rot. Bonds4

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

2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 24674213) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID24674213
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCc1ccc(NCc2nc(-c3ccsc3)no2)c(Cl)c1
InChIInChI=1S/C14H12ClN3OS/c1-9-2-3-12(11(15)6-9)16-7-13-17-14(18-19-13)10-4-5-20-8-10/h2-6,8,16H,7H2,1H3
InChIKeyJIDDBGIYJJDVHW-UHFFFAOYSA-N
XLogP4.37
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 43052558
5-bromo-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47313618
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-[(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
N-cyclohexyl-3-methyl-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 60539086
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
5-methyl-5-(4-methylphenyl)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]imidazolidine-2,4-dione
CID 17445557
2-chloro-N-(2-methylbutan-2-yl)-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 60539230
methyl 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 17453489

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 24674213) is 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is Cc1ccc(NCc2nc(-c3ccsc3)no2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is JIDDBGIYJJDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-9-2-3-12(11(15)6-9)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 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline?
2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 305.79 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 24674213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).