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

C14H18FN3OS — CID 66070111

IUPAC4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCc1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C14H18FN3OS/c1-14(2,16)8-7-13-17-12(18-19-13)9-20-11-5-3-10(15)4-6-11/h3-6H,7-9,16H2,1-2H3
InChIKeyMXVIJPWKGNFQMH-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.17
Rot. Bonds6

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

4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine (PubChem CID 66070111) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
PubChem CID66070111
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
SMILESCC(C)(N)CCc1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C14H18FN3OS/c1-14(2,16)8-7-13-17-12(18-19-13)9-20-11-5-3-10(15)4-6-11/h3-6H,7-9,16H2,1-2H3
InChIKeyMXVIJPWKGNFQMH-UHFFFAOYSA-N
XLogP3.17
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
2-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428140
N-ethyl-4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66066526
5-[(4-fluorophenyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 134040236
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592
N-tert-butyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66066517
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine
CID 103157784
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66066325
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
2-methyl-4-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62049822

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The IUPAC name of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine (CID 66070111) is 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The canonical SMILES for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine is CC(C)(N)CCc1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
The InChIKey is MXVIJPWKGNFQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-14(2,16)8-7-13-17-12(18-19-13)9-20-11-5-3-10(15)4-6-11/h3-6H,7-9,16H2,1-2H3.
What are the key properties of 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine?
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine has a molecular weight of 295.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine is sourced from PubChem (CID 66070111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).