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

C14H23N3OS2 — CID 115442832

IUPAC[1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)(c2nc(C3CSCCS3)no2)CC1
InChIInChI=1S/C14H23N3OS2/c1-10-2-4-14(9-15,5-3-10)13-16-12(17-18-13)11-8-19-6-7-20-11/h10-11H,2-9,15H2,1H3
InChIKeyGFYHCQWPIRIKMV-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.00
Rot. Bonds3

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

[1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine (PubChem CID 115442832) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
PubChem CID115442832
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name[1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine
SMILESCC1CCC(CN)(c2nc(C3CSCCS3)no2)CC1
InChIInChI=1S/C14H23N3OS2/c1-10-2-4-14(9-15,5-3-10)13-16-12(17-18-13)11-8-19-6-7-20-11/h10-11H,2-9,15H2,1H3
InChIKeyGFYHCQWPIRIKMV-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
The IUPAC name of [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine (CID 115442832) is [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine.
What is the SMILES notation for [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
The canonical SMILES for [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine is CC1CCC(CN)(c2nc(C3CSCCS3)no2)CC1.
What is the InChIKey of [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
The InChIKey is GFYHCQWPIRIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-10-2-4-14(9-15,5-3-10)13-16-12(17-18-13)11-8-19-6-7-20-11/h10-11H,2-9,15H2,1H3.
What are the key properties of [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine?
[1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine has a molecular weight of 313.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylcyclohexyl]methanamine is sourced from PubChem (CID 115442832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).