N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

C15H20FN3OS — CID 66066723

IUPACN-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)C(C)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C15H20FN3OS/c1-4-17-11(3)10(2)15-18-14(19-20-15)9-21-13-7-5-12(16)6-8-13/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeyAHZHKBRVGNVNEF-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.60
Rot. Bonds7

About N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine

N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 66066723) has the molecular formula C15H20FN3OS and a molecular weight of 309.41 g/mol. Its IUPAC name is N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID66066723
Molecular FormulaC15H20FN3OS
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC NameN-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCNC(C)C(C)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C15H20FN3OS/c1-4-17-11(3)10(2)15-18-14(19-20-15)9-21-13-7-5-12(16)6-8-13/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeyAHZHKBRVGNVNEF-UHFFFAOYSA-N
XLogP3.60
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66055344
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
N-ethyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352034
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
N-ethyl-4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066526
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
N-ethyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 63348667
N-ethyl-1-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66073373
5-[1-(azetidin-3-yl)ethyl]-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 116682577
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 66070320
3-[(4-fluorophenyl)sulfanylmethyl]-N-propan-2-yl-1,2,4-oxadiazol-5-amine
CID 66066515

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 66066723) is N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CCNC(C)C(C)c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is AHZHKBRVGNVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3OS/c1-4-17-11(3)10(2)15-18-14(19-20-15)9-21-13-7-5-12(16)6-8-13/h5-8,10-11,17H,4,9H2,1-3H3.
What are the key properties of N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 309.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 66066723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).