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

C12H21N3OS — CID 65130101

IUPAC1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCCSCc1noc(C2(N)CCCCC2)n1
InChIInChI=1S/C12H21N3OS/c1-2-8-17-9-10-14-11(16-15-10)12(13)6-4-3-5-7-12/h2-9,13H2,1H3
InChIKeyUVXBATOTLGMDKC-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.83
Rot. Bonds5

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

1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 65130101) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID65130101
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCCCSCc1noc(C2(N)CCCCC2)n1
InChIInChI=1S/C12H21N3OS/c1-2-8-17-9-10-14-11(16-15-10)12(13)6-4-3-5-7-12/h2-9,13H2,1H3
InChIKeyUVXBATOTLGMDKC-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

Computed Properties (RDKit)

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

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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-butyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 79404339
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137376
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-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66154272
1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81161289
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66111376
1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66053210
4-(3-ethyl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 115292520
cyclohexyl-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65130103

Frequently Asked Questions

What is the IUPAC name of 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 65130101) is 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CCCSCc1noc(C2(N)CCCCC2)n1.
What is the InChIKey of 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is UVXBATOTLGMDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-2-8-17-9-10-14-11(16-15-10)12(13)6-4-3-5-7-12/h2-9,13H2,1H3.
What are the key properties of 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-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 1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 65130101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).