N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline

C16H14ClN3OS — CID 51253008

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H14ClN3OS/c1-22-14-5-3-2-4-13(14)18-10-15-19-16(20-21-15)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
InChIKeyFCPMCGRWPVADRS-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.72
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline (PubChem CID 51253008) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
PubChem CID51253008
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H14ClN3OS/c1-22-14-5-3-2-4-13(14)18-10-15-19-16(20-21-15)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
InChIKeyFCPMCGRWPVADRS-UHFFFAOYSA-N
XLogP4.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
CID 47064339
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-methylsulfanylbenzamide
CID 7709412
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)-1-phenylmethanamine
CID 55897601
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796904
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 100759766
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971323
methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 55437661

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline (CID 51253008) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline?
The InChIKey is FCPMCGRWPVADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-22-14-5-3-2-4-13(14)18-10-15-19-16(20-21-15)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline has a molecular weight of 331.83 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 51253008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).