[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine

C14H23N3OS2 — CID 104963876

IUPAC[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
SMILESCC1SCCSC1c1noc(C2CCC(CN)CC2)n1
InChIInChI=1S/C14H23N3OS2/c1-9-12(20-7-6-19-9)13-16-14(18-17-13)11-4-2-10(8-15)3-5-11/h9-12H,2-8,15H2,1H3
InChIKeyLDRGOVYAAGEYQP-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.21
Rot. Bonds3

About [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine

[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine (PubChem CID 104963876) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
PubChem CID104963876
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
SMILESCC1SCCSC1c1noc(C2CCC(CN)CC2)n1
InChIInChI=1S/C14H23N3OS2/c1-9-12(20-7-6-19-9)13-16-14(18-17-13)11-4-2-10(8-15)3-5-11/h9-12H,2-8,15H2,1H3
InChIKeyLDRGOVYAAGEYQP-UHFFFAOYSA-N
XLogP3.21
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 114173548
[4-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79525079
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 115385201
2-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113308056
[4-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 79526334
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 115389023
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
(1S)-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915448
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115384970
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689940
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine?
The IUPAC name of [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine (CID 104963876) is [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine?
The canonical SMILES for [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine is CC1SCCSC1c1noc(C2CCC(CN)CC2)n1.
What is the InChIKey of [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine?
The InChIKey is LDRGOVYAAGEYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-9-12(20-7-6-19-9)13-16-14(18-17-13)11-4-2-10(8-15)3-5-11/h9-12H,2-8,15H2,1H3.
What are the key properties of [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine?
[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine has a molecular weight of 313.49 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine is sourced from PubChem (CID 104963876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).