(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C10H19N3O3S — CID 104904314

IUPAC(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C[C@H](N)c1nc(C(C)S(C)(=O)=O)no1
InChIInChI=1S/C10H19N3O3S/c1-6(2)5-8(11)10-12-9(13-16-10)7(3)17(4,14)15/h6-8H,5,11H2,1-4H3/t7?,8-/m0/s1
InChIKeyFYHJNEKUJCHNAI-MQWKRIRWSA-N
MW261.35 g/mol
LogP1.22
Rot. Bonds5

About (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104904314) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104904314
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)C[C@H](N)c1nc(C(C)S(C)(=O)=O)no1
InChIInChI=1S/C10H19N3O3S/c1-6(2)5-8(11)10-12-9(13-16-10)7(3)17(4,14)15/h6-8H,5,11H2,1-4H3/t7?,8-/m0/s1
InChIKeyFYHJNEKUJCHNAI-MQWKRIRWSA-N
XLogP1.22
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565561
3-methyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43108532
2-cyclopropyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 112735076
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104521857
2-methylsulfonyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 83290514
4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 116632620
[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 116632837
5-[(1S)-1-amino-3-methylbutyl]-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 104904371
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-1-amine
CID 43099581
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104521895
ethyl 2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 116632875
N,4-dimethyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116633598

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104904314) is (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)C[C@H](N)c1nc(C(C)S(C)(=O)=O)no1.
What is the InChIKey of (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is FYHJNEKUJCHNAI-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-6(2)5-8(11)10-12-9(13-16-10)7(3)17(4,14)15/h6-8H,5,11H2,1-4H3/t7?,8-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 261.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104904314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).