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

C13H23N3OS — CID 65222042

IUPAC2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C13H23N3OS/c1-2-10(8-14)13-15-12(16-17-13)9-18-11-6-4-3-5-7-11/h10-11H,2-9,14H2,1H3
InChIKeyZTELOTWBNKYCEN-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.09
Rot. Bonds6

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

2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 65222042) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID65222042
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(CN)c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C13H23N3OS/c1-2-10(8-14)13-15-12(16-17-13)9-18-11-6-4-3-5-7-11/h10-11H,2-9,14H2,1H3
InChIKeyZTELOTWBNKYCEN-UHFFFAOYSA-N
XLogP3.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909468
(1R)-1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901643
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 65144278
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
CID 65144475
1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 65140758
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65144228
N-[1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 65140152
(R)-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898673
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 65143990
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79798500
(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894670

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 65222042) is 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(CN)c1nc(CSC2CCCCC2)no1.
What is the InChIKey of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is ZTELOTWBNKYCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-10(8-14)13-15-12(16-17-13)9-18-11-6-4-3-5-7-11/h10-11H,2-9,14H2,1H3.
What are the key properties of 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 65222042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).