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

C13H23N3OS — CID 65137376

IUPAC1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCC(C)SCc1noc(C2(N)CCCCC2)n1
InChIInChI=1S/C13H23N3OS/c1-3-10(2)18-9-11-15-12(17-16-11)13(14)7-5-4-6-8-13/h10H,3-9,14H2,1-2H3
InChIKeyHJXLSDFWUIVAKJ-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.22
Rot. Bonds5

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

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 65137376) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID65137376
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCC(C)SCc1noc(C2(N)CCCCC2)n1
InChIInChI=1S/C13H23N3OS/c1-3-10(2)18-9-11-15-12(17-16-11)13(14)7-5-4-6-8-13/h10H,3-9,14H2,1-2H3
InChIKeyHJXLSDFWUIVAKJ-UHFFFAOYSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65130648
1-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 65138273
1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65130101
1-(3-butyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 79404339
1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81161289
3-(butan-2-ylsulfanylmethyl)-5-(3-propylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 65137263
methyl 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79734680
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66154272
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106814548
1-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65094591
1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66053210
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 65137376) is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CCC(C)SCc1noc(C2(N)CCCCC2)n1.
What is the InChIKey of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is HJXLSDFWUIVAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-10(2)18-9-11-15-12(17-16-11)13(14)7-5-4-6-8-13/h10H,3-9,14H2,1-2H3.
What are the key properties of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 65137376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).