(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C12H23N3OS — CID 107144978

IUPAC(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](N)c1nc(CSC(C)(C)C)no1
InChIInChI=1S/C12H23N3OS/c1-5-6-7-9(13)11-14-10(15-16-11)8-17-12(2,3)4/h9H,5-8,13H2,1-4H3/t9-/m0/s1
InChIKeyGJFHXIQRHSIOJR-VIFPVBQESA-N
MW257.40 g/mol
LogP3.29
Rot. Bonds6

About (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 107144978) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID107144978
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCC[C@H](N)c1nc(CSC(C)(C)C)no1
InChIInChI=1S/C12H23N3OS/c1-5-6-7-9(13)11-14-10(15-16-11)8-17-12(2,3)4/h9H,5-8,13H2,1-4H3/t9-/m0/s1
InChIKeyGJFHXIQRHSIOJR-VIFPVBQESA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-propyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43670431
6-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 65285003
1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 65133449
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145010
1-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 115345285
(1S)-1-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145098
(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 93057386
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropan-1-amine
CID 79405955
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pentan-1-amine
CID 43470394
1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103145887
1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 82008553
1-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43670386

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 107144978) is (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCC[C@H](N)c1nc(CSC(C)(C)C)no1.
What is the InChIKey of (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is GJFHXIQRHSIOJR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-6-7-9(13)11-14-10(15-16-11)8-17-12(2,3)4/h9H,5-8,13H2,1-4H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
(1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 107144978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).