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

C12H21N3OS — CID 79798500

IUPAC2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(CSC2CCCC2)no1
InChIInChI=1S/C12H21N3OS/c1-3-12(2,13)11-14-10(15-16-11)8-17-9-6-4-5-7-9/h9H,3-8,13H2,1-2H3
InChIKeyUWGUGEMNFRZRFQ-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.83
Rot. Bonds5

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

2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 79798500) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID79798500
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCCC(C)(N)c1nc(CSC2CCCC2)no1
InChIInChI=1S/C12H21N3OS/c1-3-12(2,13)11-14-10(15-16-11)8-17-9-6-4-5-7-9/h9H,3-8,13H2,1-2H3
InChIKeyUWGUGEMNFRZRFQ-UHFFFAOYSA-N
XLogP2.83
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 79798500) is 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CCC(C)(N)c1nc(CSC2CCCC2)no1.
What is the InChIKey of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is UWGUGEMNFRZRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-12(2,13)11-14-10(15-16-11)8-17-9-6-4-5-7-9/h9H,3-8,13H2,1-2H3.
What are the key properties of 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 255.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 79798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).