2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol

C23H23N3O2S — CID 91038139

IUPAC2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol
SMILESCCSC(c1nnc(-c2ccc(N(C)C)c3ccccc23)o1)c1ccccc1O
InChIInChI=1S/C23H23N3O2S/c1-4-29-21(18-11-7-8-12-20(18)27)23-25-24-22(28-23)17-13-14-19(26(2)3)16-10-6-5-9-15(16)17/h5-14,21,27H,4H2,1-3H3
InChIKeyYXZWFMFENWEAKT-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.50
Rot. Bonds6

About 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol

2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol (PubChem CID 91038139) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol.

Molecular Properties

Compound Name2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol
PubChem CID91038139
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol
SMILESCCSC(c1nnc(-c2ccc(N(C)C)c3ccccc23)o1)c1ccccc1O
InChIInChI=1S/C23H23N3O2S/c1-4-29-21(18-11-7-8-12-20(18)27)23-25-24-22(28-23)17-13-14-19(26(2)3)16-10-6-5-9-15(16)17/h5-14,21,27H,4H2,1-3H3
InChIKeyYXZWFMFENWEAKT-UHFFFAOYSA-N
XLogP5.50
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(dimethylamino)propyl]-2-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 90785555
3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde
CID 91248560
bis[2-[[5-[4-[5-(dimethylamino)pentylcarbamoylamino]phenyl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenyl] oxalate
CID 91098135
2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid
CID 90804219
3-amino-3-[4-(dimethylamino)naphthalen-1-yl]propan-1-ol
CID 170874748
2-(1-bromopropyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 62856199
2-methyl-3-[5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-yl]phenol
CID 82830527
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 82990594
2-[diethoxyphosphorylsulfanyl(naphthalen-1-yl)methyl]phenol
CID 171526607
4-(chloromethyl)-N,N-dimethylnaphthalen-1-amine
CID 146553418
2-(2-fluorophenyl)-5-(1-phenylpropyl)-1,3,4-oxadiazole
CID 43913128
5-chloro-N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 92700778

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol?
The IUPAC name of 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol (CID 91038139) is 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol.
What is the SMILES notation for 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol?
The canonical SMILES for 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol is CCSC(c1nnc(-c2ccc(N(C)C)c3ccccc23)o1)c1ccccc1O.
What is the InChIKey of 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol?
The InChIKey is YXZWFMFENWEAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-29-21(18-11-7-8-12-20(18)27)23-25-24-22(28-23)17-13-14-19(26(2)3)16-10-6-5-9-15(16)17/h5-14,21,27H,4H2,1-3H3.
What are the key properties of 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol?
2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol has a molecular weight of 405.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol is sourced from PubChem (CID 91038139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).