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

C14H19N3OS — CID 79799234

IUPAC2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(CSc2cccc(C)c2)no1
InChIInChI=1S/C14H19N3OS/c1-4-14(3,15)13-16-12(17-18-13)9-19-11-7-5-6-10(2)8-11/h5-8H,4,9,15H2,1-3H3
InChIKeyLSEACEGSVCVRGG-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.25
Rot. Bonds5

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

2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79799234) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79799234
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(CSc2cccc(C)c2)no1
InChIInChI=1S/C14H19N3OS/c1-4-14(3,15)13-16-12(17-18-13)9-19-11-7-5-6-10(2)8-11/h5-8H,4,9,15H2,1-3H3
InChIKeyLSEACEGSVCVRGG-UHFFFAOYSA-N
XLogP3.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79799234) is 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(CSc2cccc(C)c2)no1.
What is the InChIKey of 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is LSEACEGSVCVRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-14(3,15)13-16-12(17-18-13)9-19-11-7-5-6-10(2)8-11/h5-8H,4,9,15H2,1-3H3.
What are the key properties of 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 277.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79799234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).