2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C14H13FN4OS — CID 106527989

IUPAC2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCN1CCSCC1c1noc(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C14H13FN4OS/c1-19-5-6-21-8-12(19)13-17-14(20-18-13)9-3-2-4-11(15)10(9)7-16/h2-4,12H,5-6,8H2,1H3
InChIKeyZNTOHYHBGPTDNV-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.47
Rot. Bonds2

About 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106527989) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106527989
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCN1CCSCC1c1noc(-c2cccc(F)c2C#N)n1
InChIInChI=1S/C14H13FN4OS/c1-19-5-6-21-8-12(19)13-17-14(20-18-13)9-3-2-4-11(15)10(9)7-16/h2-4,12H,5-6,8H2,1H3
InChIKeyZNTOHYHBGPTDNV-UHFFFAOYSA-N
XLogP2.47
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594958
5-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790083
4-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136693112
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106527582
4-methyl-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594731
4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 136693108
4-chloro-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503486
2,4-dimethyl-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594888
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-ethyl-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103594965
2-methyl-4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751355
5-(2,3-dihydro-1H-isoindol-5-yl)-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
CID 103594858

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106527989) is 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CN1CCSCC1c1noc(-c2cccc(F)c2C#N)n1.
What is the InChIKey of 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is ZNTOHYHBGPTDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-19-5-6-21-8-12(19)13-17-14(20-18-13)9-3-2-4-11(15)10(9)7-16/h2-4,12H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106527989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).