2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C14H25N3OS — CID 65136880

IUPAC2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCC(C)CSCc1noc(C2CCCCCC2N)n1
InChIInChI=1S/C14H25N3OS/c1-10(2)8-19-9-13-16-14(18-17-13)11-6-4-3-5-7-12(11)15/h10-12H,3-9,15H2,1-2H3
InChIKeyISQPGSIEGNIPOC-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.33
Rot. Bonds5

About 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 65136880) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID65136880
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCC(C)CSCc1noc(C2CCCCCC2N)n1
InChIInChI=1S/C14H25N3OS/c1-10(2)8-19-9-13-16-14(18-17-13)11-6-4-3-5-7-12(11)15/h10-12H,3-9,15H2,1-2H3
InChIKeyISQPGSIEGNIPOC-UHFFFAOYSA-N
XLogP3.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 65134199
2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350639
3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 65138278
cyclohexyl-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138066
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 79077058
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63892405
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
N-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137412
2-[5-(2-aminocyclopentyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104827152
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 65129782
2-methyl-2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 83214094
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63352505

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 65136880) is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is CC(C)CSCc1noc(C2CCCCCC2N)n1.
What is the InChIKey of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is ISQPGSIEGNIPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-10(2)8-19-9-13-16-14(18-17-13)11-6-4-3-5-7-12(11)15/h10-12H,3-9,15H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 65136880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).