N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C13H23N3OS — CID 65134418

IUPACN-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCCSCc1noc(C2CCCCC2NC)n1
InChIInChI=1S/C13H23N3OS/c1-3-8-18-9-12-15-13(17-16-12)10-6-4-5-7-11(10)14-2/h10-11,14H,3-9H2,1-2H3
InChIKeyFXLRMJNGBWJAMM-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.96
Rot. Bonds6

About N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 65134418) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID65134418
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCCSCc1noc(C2CCCCC2NC)n1
InChIInChI=1S/C13H23N3OS/c1-3-8-18-9-12-15-13(17-16-12)10-6-4-5-7-11(10)14-2/h10-11,14H,3-9H2,1-2H3
InChIKeyFXLRMJNGBWJAMM-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 65144329
2-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylcyclopentan-1-amine
CID 63348240
N-ethyl-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65130270
2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 79085090
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclopentan-1-amine
CID 63892415
N-methyl-2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 63347343
N-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63351977
N-propyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66252880
N-methyl-2-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 55203203
2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106525348
N-methyl-2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63352344
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 63347737

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 65134418) is N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CCCSCc1noc(C2CCCCC2NC)n1.
What is the InChIKey of N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is FXLRMJNGBWJAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-8-18-9-12-15-13(17-16-12)10-6-4-5-7-11(10)14-2/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 65134418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).