N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

C19H20FN3OS — CID 55373654

IUPACN,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3ccccc3F)o2)cc1
InChIInChI=1S/C19H20FN3OS/c1-3-23(4-2)16-11-9-14(10-12-16)18-21-22-19(24-18)25-13-15-7-5-6-8-17(15)20/h5-12H,3-4,13H2,1-2H3
InChIKeyNDILYHXQKLLVSM-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.01
Rot. Bonds7

About N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline

N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 55373654) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID55373654
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC NameN,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCCN(CC)c1ccc(-c2nnc(SCc3ccccc3F)o2)cc1
InChIInChI=1S/C19H20FN3OS/c1-3-23(4-2)16-11-9-14(10-12-16)18-21-22-19(24-18)25-13-15-7-5-6-8-17(15)20/h5-12H,3-4,13H2,1-2H3
InChIKeyNDILYHXQKLLVSM-UHFFFAOYSA-N
XLogP5.01
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 24597995
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 137285863
5-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55569308
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137290111
2-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1467879
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 39417695
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7170619
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31123126
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline (CID 55373654) is N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is CCN(CC)c1ccc(-c2nnc(SCc3ccccc3F)o2)cc1.
What is the InChIKey of N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is NDILYHXQKLLVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c1-3-23(4-2)16-11-9-14(10-12-16)18-21-22-19(24-18)25-13-15-7-5-6-8-17(15)20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline?
N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 357.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 55373654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).