3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile

C17H19FN4O2 — CID 97219412

IUPAC3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESN#CCCN(Cc1nnc(-c2ccc(F)cc2)o1)C[C@@H]1CCOC1
InChIInChI=1S/C17H19FN4O2/c18-15-4-2-14(3-5-15)17-21-20-16(24-17)11-22(8-1-7-19)10-13-6-9-23-12-13/h2-5,13H,1,6,8-12H2/t13-/m0/s1
InChIKeySDLMRKBMZORPBW-ZDUSSCGKSA-N
MW330.36 g/mol
LogP2.63
Rot. Bonds7

About 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile

3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile (PubChem CID 97219412) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
PubChem CID97219412
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESN#CCCN(Cc1nnc(-c2ccc(F)cc2)o1)C[C@@H]1CCOC1
InChIInChI=1S/C17H19FN4O2/c18-15-4-2-14(3-5-15)17-21-20-16(24-17)11-22(8-1-7-19)10-13-6-9-23-12-13/h2-5,13H,1,6,8-12H2/t13-/m0/s1
InChIKeySDLMRKBMZORPBW-ZDUSSCGKSA-N
XLogP2.63
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile with MolForge

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Related Compounds

3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100642111
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95633268
3-[(3-methoxyphenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56794343
3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
CID 55021274
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 63641803
N,N-dimethyl-N'-[(5-methylfuran-2-yl)methyl]-N'-(oxolan-3-ylmethyl)ethane-1,2-diamine
CID 43818351
3-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95598071
N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95598099
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[[(3R)-oxolan-3-yl]methyl]cyclopropanamine
CID 94828168

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile (CID 97219412) is 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile is N#CCCN(Cc1nnc(-c2ccc(F)cc2)o1)C[C@@H]1CCOC1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The InChIKey is SDLMRKBMZORPBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19FN4O2/c18-15-4-2-14(3-5-15)17-21-20-16(24-17)11-22(8-1-7-19)10-13-6-9-23-12-13/h2-5,13H,1,6,8-12H2/t13-/m0/s1.
What are the key properties of 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile has a molecular weight of 330.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 97219412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).