(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

C14H25N3O2S — CID 104909650

IUPAC(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCOC1(c2noc([C@@H](N)CCSC)n2)CCC(C)CC1
InChIInChI=1S/C14H25N3O2S/c1-10-4-7-14(18-2,8-5-10)13-16-12(19-17-13)11(15)6-9-20-3/h10-11H,4-9,15H2,1-3H3/t10?,11-,14?/m0/s1
InChIKeyHPKAXQWTDBJPQG-CVZZAPKMSA-N
MW299.44 g/mol
LogP2.87
Rot. Bonds6

About (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine

(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (PubChem CID 104909650) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
PubChem CID104909650
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
SMILESCOC1(c2noc([C@@H](N)CCSC)n2)CCC(C)CC1
InChIInChI=1S/C14H25N3O2S/c1-10-4-7-14(18-2,8-5-10)13-16-12(19-17-13)11(15)6-9-20-3/h10-11H,4-9,15H2,1-3H3/t10?,11-,14?/m0/s1
InChIKeyHPKAXQWTDBJPQG-CVZZAPKMSA-N
XLogP2.87
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine (CID 104909650) is (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is COC1(c2noc([C@@H](N)CCSC)n2)CCC(C)CC1.
What is the InChIKey of (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
The InChIKey is HPKAXQWTDBJPQG-CVZZAPKMSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-10-4-7-14(18-2,8-5-10)13-16-12(19-17-13)11(15)6-9-20-3/h10-11H,4-9,15H2,1-3H3/t10?,11-,14?/m0/s1.
What are the key properties of (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine?
(1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 104909650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).